Molecule SMILES: CC1CC2C(C)C(O)C12
Rotational constants A, B, C (GHz): 2.02615, 1.64023, 1.33775
Dipole moment mu (Debye): 1.5955
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1132.001
Zero-point vibrational energy (Hartree): 0.205955
Internal energy at 0 K (Hartree): -388.262736
Internal energy at 298.15 K (Hartree): -388.253431
Enthalpy at 298.15 K (Hartree): -388.252487
Free energy at 298.15 K (Hartree): -388.296319
Heat capacity at 298.15 K (cal/mol K): 36.405
Atomization energy at 0 K (kcal/mol): -2146.1805539311
Atomization energy at 298.15 K (kcal/mol): -2160.7833158701
Atomization enthalpy at 298.15 K (kcal/mol): -2173.824207908
Atomization free energy at 298.15 K (kcal/mol): -1991.2573669571