Molecule SMILES: CC12CC1C1CC1(O)C2
Rotational constants A, B, C (GHz): 3.04415, 1.3431, 1.2722
Dipole moment mu (Debye): 1.3408
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1116.0036
Zero-point vibrational energy (Hartree): 0.182793
Internal energy at 0 K (Hartree): -387.081173
Internal energy at 298.15 K (Hartree): -387.072817
Enthalpy at 298.15 K (Hartree): -387.071873
Free energy at 298.15 K (Hartree): -387.113373
Heat capacity at 298.15 K (cal/mol K): 34.143
Atomization energy at 0 K (kcal/mol): -2032.590757278
Atomization energy at 298.15 K (kcal/mol): -2046.0119197701
Atomization enthalpy at 298.15 K (kcal/mol): -2057.866819798
Atomization free energy at 298.15 K (kcal/mol): -1890.1706871291