Molecule SMILES: CC1C2CC(O)CC12
Rotational constants A, B, C (GHz): 2.88476, 1.93818, 1.71653
Dipole moment mu (Debye): 1.4825
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 893.9957
Zero-point vibrational energy (Hartree): 0.178524
Internal energy at 0 K (Hartree): -349.003652
Internal energy at 298.15 K (Hartree): -348.995773
Enthalpy at 298.15 K (Hartree): -348.994829
Free energy at 298.15 K (Hartree): -349.035596
Heat capacity at 298.15 K (cal/mol K): 30.725
Atomization energy at 0 K (kcal/mol): -1887.793683037
Atomization energy at 298.15 K (kcal/mol): -1900.6249870691
Atomization enthalpy at 298.15 K (kcal/mol): -1911.887518601
Atomization free energy at 298.15 K (kcal/mol): -1754.3400889891