Molecule SMILES: CC1OCC2CC1C2=O
Rotational constants A, B, C (GHz): 2.23735, 1.85965, 1.47235
Dipole moment mu (Debye): 1.9594
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 988.8965
Zero-point vibrational energy (Hartree): 0.16042
Internal energy at 0 K (Hartree): -423.035013
Internal energy at 298.15 K (Hartree): -423.027219
Enthalpy at 298.15 K (Hartree): -423.026274
Free energy at 298.15 K (Hartree): -423.067115
Heat capacity at 298.15 K (cal/mol K): 30.628
Atomization energy at 0 K (kcal/mol): -1867.2917089891
Atomization energy at 298.15 K (kcal/mol): -1879.2877985421
Atomization enthalpy at 298.15 K (kcal/mol): -1889.956079051
Atomization free energy at 298.15 K (kcal/mol): -1737.925081058