Molecule SMILES: CC12CC1C(C)(O)CC2
Rotational constants A, B, C (GHz): 2.71535, 1.30623, 1.24045
Dipole moment mu (Debye): 1.4118
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1183.8597
Zero-point vibrational energy (Hartree): 0.205349
Internal energy at 0 K (Hartree): -388.304674
Internal energy at 298.15 K (Hartree): -388.295384
Enthalpy at 298.15 K (Hartree): -388.29444
Free energy at 298.15 K (Hartree): -388.337679
Heat capacity at 298.15 K (cal/mol K): 37.393
Atomization energy at 0 K (kcal/mol): -2172.497026373
Atomization energy at 298.15 K (kcal/mol): -2187.1092009471
Atomization enthalpy at 298.15 K (kcal/mol): -2200.150092985
Atomization free energy at 298.15 K (kcal/mol): -2017.2111391971