Molecule SMILES: CC1C2CC1(C=O)C2O
Rotational constants A, B, C (GHz): 1.94518, 1.585, 1.17941
Dipole moment mu (Debye): 3.3689
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1141.8963
Zero-point vibrational energy (Hartree): 0.157794
Internal energy at 0 K (Hartree): -422.980176
Internal energy at 298.15 K (Hartree): -422.97125
Enthalpy at 298.15 K (Hartree): -422.970306
Free energy at 298.15 K (Hartree): -423.013853
Heat capacity at 298.15 K (cal/mol K): 33.463
Atomization energy at 0 K (kcal/mol): -1832.880997956
Atomization energy at 298.15 K (kcal/mol): -1844.1667473211
Atomization enthalpy at 298.15 K (kcal/mol): -1854.835655339
Atomization free energy at 298.15 K (kcal/mol): -1704.5026967001