Molecule SMILES: COC(=O)N1CC1C=O
Rotational constants A, B, C (GHz): 2.90075, 1.29228, 1.13869
Dipole moment mu (Debye): 2.6544
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1125.1009
Zero-point vibrational energy (Hartree): 0.122136
Internal energy at 0 K (Hartree): -475.032902
Internal energy at 298.15 K (Hartree): -475.023748
Enthalpy at 298.15 K (Hartree): -475.022804
Free energy at 298.15 K (Hartree): -475.06761
Heat capacity at 298.15 K (cal/mol K): 31.208
Atomization energy at 0 K (kcal/mol): -1581.029633297
Atomization energy at 298.15 K (kcal/mol): -1589.50539736
Atomization enthalpy at 298.15 K (kcal/mol): -1598.395317363
Atomization free energy at 298.15 K (kcal/mol): -1472.790605887