Molecule SMILES: COC12CC1(C)CC2=O
Rotational constants A, B, C (GHz): 2.12786, 1.65048, 1.12568
Dipole moment mu (Debye): 2.9706
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1153.4843
Zero-point vibrational energy (Hartree): 0.156888
Internal energy at 0 K (Hartree): -423.010952
Internal energy at 298.15 K (Hartree): -423.001651
Enthalpy at 298.15 K (Hartree): -423.000707
Free energy at 298.15 K (Hartree): -423.045085
Heat capacity at 298.15 K (cal/mol K): 34.145
Atomization energy at 0 K (kcal/mol): -1852.19321494
Atomization energy at 298.15 K (kcal/mol): -1863.24364843
Atomization enthalpy at 298.15 K (kcal/mol): -1873.912556448
Atomization free energy at 298.15 K (kcal/mol): -1724.1010577881