Molecule SMILES: O=CC1C(C=O)N1C=O
Rotational constants A, B, C (GHz): 2.02269, 1.80679, 1.46595
Dipole moment mu (Debye): 4.7508
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 951.7494
Zero-point vibrational energy (Hartree): 0.097654
Internal energy at 0 K (Hartree): -473.815583
Internal energy at 298.15 K (Hartree): -473.806998
Enthalpy at 298.15 K (Hartree): -473.806054
Free energy at 298.15 K (Hartree): -473.849457
Heat capacity at 298.15 K (cal/mol K): 29.277
Atomization energy at 0 K (kcal/mol): -1445.0026248401
Atomization energy at 298.15 K (kcal/mol): -1452.058336036
Atomization enthalpy at 298.15 K (kcal/mol): -1459.762264029
Atomization free energy at 298.15 K (kcal/mol): -1349.611216696