Molecule SMILES: CC1C2CC2(O)C1O
Rotational constants A, B, C (GHz): 3.18602, 1.89116, 1.49496
Dipole moment mu (Debye): 2.6872
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 903.1592
Zero-point vibrational energy (Hartree): 0.1525
Internal energy at 0 K (Hartree): -384.904736
Internal energy at 298.15 K (Hartree): -384.89645
Enthalpy at 298.15 K (Hartree): -384.895505
Free energy at 298.15 K (Hartree): -384.936815
Heat capacity at 298.15 K (cal/mol K): 31.72
Atomization energy at 0 K (kcal/mol): -1689.3897699441
Atomization energy at 298.15 K (kcal/mol): -1700.1879448161
Atomization enthalpy at 298.15 K (kcal/mol): -1710.263856829
Atomization free energy at 298.15 K (kcal/mol): -1569.1358277111