Molecule SMILES: CC1C2CC(O)C12
Rotational constants A, B, C (GHz): 3.7062, 2.73646, 2.16001
Dipole moment mu (Debye): 1.4069
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 693.178
Zero-point vibrational energy (Hartree): 0.148813
Internal energy at 0 K (Hartree): -309.685651
Internal energy at 298.15 K (Hartree): -309.678728
Enthalpy at 298.15 K (Hartree): -309.677784
Free energy at 298.15 K (Hartree): -309.716021
Heat capacity at 298.15 K (cal/mol K): 26.752
Atomization energy at 0 K (kcal/mol): -1592.43586439
Atomization energy at 298.15 K (kcal/mol): -1603.200781285
Atomization enthalpy at 298.15 K (kcal/mol): -1612.684952311
Atomization free energy at 298.15 K (kcal/mol): -1480.4926513531