Molecule SMILES: COC1C2CC2CC1=O
Rotational constants A, B, C (GHz): 2.70278, 1.50874, 1.09793
Dipole moment mu (Debye): 2.4666
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1137.4878
Zero-point vibrational energy (Hartree): 0.159077
Internal energy at 0 K (Hartree): -423.030125
Internal energy at 298.15 K (Hartree): -423.021689
Enthalpy at 298.15 K (Hartree): -423.020744
Free energy at 298.15 K (Hartree): -423.063474
Heat capacity at 298.15 K (cal/mol K): 31.8
Atomization energy at 0 K (kcal/mol): -1864.2244449971
Atomization energy at 298.15 K (kcal/mol): -1875.817673772
Atomization enthalpy at 298.15 K (kcal/mol): -1886.485954281
Atomization free energy at 298.15 K (kcal/mol): -1735.640320789