Molecule SMILES: CC1CC2(C)C(O)C12C
Rotational constants A, B, C (GHz): 1.96709, 1.46039, 1.35751
Dipole moment mu (Debye): 1.4943
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1188.7701
Zero-point vibrational energy (Hartree): 0.203678
Internal energy at 0 K (Hartree): -388.274466
Internal energy at 298.15 K (Hartree): -388.264219
Enthalpy at 298.15 K (Hartree): -388.263275
Free energy at 298.15 K (Hartree): -388.308523
Heat capacity at 298.15 K (cal/mol K): 39.059
Atomization energy at 0 K (kcal/mol): -2153.5412345011
Atomization energy at 298.15 K (kcal/mol): -2167.5528829621
Atomization enthalpy at 298.15 K (kcal/mol): -2180.593775
Atomization free energy at 298.15 K (kcal/mol): -1998.9154867931