Molecule SMILES: [O-]C(=O)C1CC([NH2+]1)C=O
Rotational constants A, B, C (GHz): 4.32275, 0.91159, 0.864
Dipole moment mu (Debye): 4.3449
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1312.4095
Zero-point vibrational energy (Hartree): 0.124299
Internal energy at 0 K (Hartree): -475.045252
Internal energy at 298.15 K (Hartree): -475.036958
Enthalpy at 298.15 K (Hartree): -475.036014
Free energy at 298.15 K (Hartree): -475.079353
Heat capacity at 298.15 K (cal/mol K): 29.489
Atomization energy at 0 K (kcal/mol): -1588.7793694471
Atomization energy at 298.15 K (kcal/mol): -1597.7947912501
Atomization enthalpy at 298.15 K (kcal/mol): -1606.684711253
Atomization free energy at 298.15 K (kcal/mol): -1480.1594440741