Molecule SMILES: CC1(C)C2CC(O)C12C
Rotational constants A, B, C (GHz): 2.15, 1.51553, 1.29861
Dipole moment mu (Debye): 1.3239
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1164.3021
Zero-point vibrational energy (Hartree): 0.204054
Internal energy at 0 K (Hartree): -388.269325
Internal energy at 298.15 K (Hartree): -388.259344
Enthalpy at 298.15 K (Hartree): -388.2584
Free energy at 298.15 K (Hartree): -388.303045
Heat capacity at 298.15 K (cal/mol K): 38.754
Atomization energy at 0 K (kcal/mol): -2150.315210732
Atomization energy at 298.15 K (kcal/mol): -2164.4937765871
Atomization enthalpy at 298.15 K (kcal/mol): -2177.534668625
Atomization free energy at 298.15 K (kcal/mol): -1995.4779924911