Molecule SMILES: CC1CC2C(O)C(C)C12
Rotational constants A, B, C (GHz): 2.31436, 1.4874, 1.22655
Dipole moment mu (Debye): 1.3221
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1168.3077
Zero-point vibrational energy (Hartree): 0.205843
Internal energy at 0 K (Hartree): -388.263085
Internal energy at 298.15 K (Hartree): -388.253754
Enthalpy at 298.15 K (Hartree): -388.252809
Free energy at 298.15 K (Hartree): -388.296858
Heat capacity at 298.15 K (cal/mol K): 36.405
Atomization energy at 0 K (kcal/mol): -2146.399554572
Atomization energy at 298.15 K (kcal/mol): -2160.9860012771
Atomization enthalpy at 298.15 K (kcal/mol): -2174.026265806
Atomization free energy at 298.15 K (kcal/mol): -1991.595594308