Molecule SMILES: CC1C(O)CN1C=O
Rotational constants A, B, C (GHz): 3.92122, 1.42663, 1.13612
Dipole moment mu (Debye): 4.0659
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1038.7296
Zero-point vibrational energy (Hartree): 0.141063
Internal energy at 0 K (Hartree): -401.006857
Internal energy at 298.15 K (Hartree): -400.998223
Enthalpy at 298.15 K (Hartree): -400.997278
Free energy at 298.15 K (Hartree): -401.04072
Heat capacity at 298.15 K (cal/mol K): 30.258
Atomization energy at 0 K (kcal/mol): -1604.8674451891
Atomization energy at 298.15 K (kcal/mol): -1614.558066676
Atomization enthalpy at 298.15 K (kcal/mol): -1624.040982684
Atomization free energy at 298.15 K (kcal/mol): -1492.110352979