Molecule SMILES: C[NH2+]C(CC([O-])=O)C=O
Rotational constants A, B, C (GHz): 2.73033, 1.02574, 0.79475
Dipole moment mu (Debye): 4.2039
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1397.8767
Zero-point vibrational energy (Hartree): 0.146313
Internal energy at 0 K (Hartree): -476.260856
Internal energy at 298.15 K (Hartree): -476.251319
Enthalpy at 298.15 K (Hartree): -476.250375
Free energy at 298.15 K (Hartree): -476.296073
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -1723.7301999691
Atomization energy at 298.15 K (kcal/mol): -1733.7427335731
Atomization enthalpy at 298.15 K (kcal/mol): -1743.8186455861
Atomization free energy at 298.15 K (kcal/mol): -1602.439612868