Molecule SMILES: CC([NH2+]CC([O-])=O)C=O
Rotational constants A, B, C (GHz): 4.0805, 0.76692, 0.75203
Dipole moment mu (Debye): 2.8753
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1511.0439
Zero-point vibrational energy (Hartree): 0.145649
Internal energy at 0 K (Hartree): -476.254329
Internal energy at 298.15 K (Hartree): -476.244533
Enthalpy at 298.15 K (Hartree): -476.243589
Free energy at 298.15 K (Hartree): -476.290542
Heat capacity at 298.15 K (cal/mol K): 34.154
Atomization energy at 0 K (kcal/mol): -1719.6344487261
Atomization energy at 298.15 K (kcal/mol): -1729.4844574991
Atomization enthalpy at 298.15 K (kcal/mol): -1739.5603695121
Atomization free energy at 298.15 K (kcal/mol): -1598.9688605891