Molecule SMILES: CC1C2CC1(C)O2
Rotational constants A, B, C (GHz): 3.71321, 2.76573, 2.16613
Dipole moment mu (Debye): 1.9158
Isotropic polarizability alpha (Bohr^3): 64.46
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 701.7911
Zero-point vibrational energy (Hartree): 0.147485
Internal energy at 0 K (Hartree): -309.66019
Internal energy at 298.15 K (Hartree): -309.653234
Enthalpy at 298.15 K (Hartree): -309.65229
Free energy at 298.15 K (Hartree): -309.69058
Heat capacity at 298.15 K (cal/mol K): 26.793
Atomization energy at 0 K (kcal/mol): -1576.458857741
Atomization energy at 298.15 K (kcal/mol): -1587.203066839
Atomization enthalpy at 298.15 K (kcal/mol): -1596.687237865
Atomization free energy at 298.15 K (kcal/mol): -1464.5281948841