Molecule SMILES: [O-]C(=O)C1[NH2+]CC1C=O
Rotational constants A, B, C (GHz): 2.32805, 1.43473, 1.16631
Dipole moment mu (Debye): 5.0987
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1086.949
Zero-point vibrational energy (Hartree): 0.124272
Internal energy at 0 K (Hartree): -475.03972
Internal energy at 298.15 K (Hartree): -475.031369
Enthalpy at 298.15 K (Hartree): -475.030425
Free energy at 298.15 K (Hartree): -475.073896
Heat capacity at 298.15 K (cal/mol K): 29.591
Atomization energy at 0 K (kcal/mol): -1585.3079896591
Atomization energy at 298.15 K (kcal/mol): -1594.2876434491
Atomization enthalpy at 298.15 K (kcal/mol): -1603.177563452
Atomization free energy at 298.15 K (kcal/mol): -1476.735127461