Molecule SMILES: CC12CC1CC2(C)CO
Rotational constants A, B, C (GHz): 2.49231, 1.31146, 1.20066
Dipole moment mu (Debye): 1.6045
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1202.5236
Zero-point vibrational energy (Hartree): 0.204395
Internal energy at 0 K (Hartree): -388.264959
Internal energy at 298.15 K (Hartree): -388.255139
Enthalpy at 298.15 K (Hartree): -388.254194
Free energy at 298.15 K (Hartree): -388.298715
Heat capacity at 298.15 K (cal/mol K): 38.091
Atomization energy at 0 K (kcal/mol): -2147.575506438
Atomization energy at 298.15 K (kcal/mol): -2161.8551012421
Atomization enthalpy at 298.15 K (kcal/mol): -2174.895365771
Atomization free energy at 298.15 K (kcal/mol): -1992.7608785211