Molecule SMILES: CC12CC(C1)CC2(C)O
Rotational constants A, B, C (GHz): 2.13095, 1.80852, 1.50545
Dipole moment mu (Debye): 1.2291
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1055.2702
Zero-point vibrational energy (Hartree): 0.206082
Internal energy at 0 K (Hartree): -388.294044
Internal energy at 298.15 K (Hartree): -388.28521
Enthalpy at 298.15 K (Hartree): -388.284265
Free energy at 298.15 K (Hartree): -388.326355
Heat capacity at 298.15 K (cal/mol K): 36.431
Atomization energy at 0 K (kcal/mol): -2165.8266057031
Atomization energy at 298.15 K (kcal/mol): -2180.7249243811
Atomization enthalpy at 298.15 K (kcal/mol): -2193.76518891
Atomization free energy at 298.15 K (kcal/mol): -2010.1052272811