Molecule SMILES: CC1CC2CC(O1)C2=O
Rotational constants A, B, C (GHz): 2.89081, 1.36183, 1.3536
Dipole moment mu (Debye): 2.6346
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1070.5126
Zero-point vibrational energy (Hartree): 0.160058
Internal energy at 0 K (Hartree): -423.031973
Internal energy at 298.15 K (Hartree): -423.024137
Enthalpy at 298.15 K (Hartree): -423.023192
Free energy at 298.15 K (Hartree): -423.064105
Heat capacity at 298.15 K (cal/mol K): 30.912
Atomization energy at 0 K (kcal/mol): -1865.3840816291
Atomization energy at 298.15 K (kcal/mol): -1877.3538158041
Atomization enthalpy at 298.15 K (kcal/mol): -1888.022096313
Atomization free energy at 298.15 K (kcal/mol): -1736.0362789681