Molecule SMILES: N=COC1C2CC1C2=O
Rotational constants A, B, C (GHz): 5.3633, 0.89998, 0.86548
Dipole moment mu (Debye): 1.5348
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1316.7261
Zero-point vibrational energy (Hartree): 0.124008
Internal energy at 0 K (Hartree): -437.837884
Internal energy at 298.15 K (Hartree): -437.829987
Enthalpy at 298.15 K (Hartree): -437.829043
Free energy at 298.15 K (Hartree): -437.871352
Heat capacity at 298.15 K (cal/mol K): 28.898
Atomization energy at 0 K (kcal/mol): -1595.329935898
Atomization energy at 298.15 K (kcal/mol): -1604.595106283
Atomization enthalpy at 298.15 K (kcal/mol): -1613.485026286
Atomization free energy at 298.15 K (kcal/mol): -1486.568821