Molecule SMILES: C[NH2+]C1C(O)C1C([O-])=O
Rotational constants A, B, C (GHz): 2.0999, 1.43006, 1.11331
Dipole moment mu (Debye): 5.3004
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1166.7656
Zero-point vibrational energy (Hartree): 0.147069
Internal energy at 0 K (Hartree): -476.229083
Internal energy at 298.15 K (Hartree): -476.219872
Enthalpy at 298.15 K (Hartree): -476.218928
Free energy at 298.15 K (Hartree): -476.263403
Heat capacity at 298.15 K (cal/mol K): 33.478
Atomization energy at 0 K (kcal/mol): -1703.7923565121
Atomization energy at 298.15 K (kcal/mol): -1714.0094580501
Atomization enthalpy at 298.15 K (kcal/mol): -1724.0853700631
Atomization free energy at 298.15 K (kcal/mol): -1581.938893838