Molecule SMILES: COC1C2CC1(O)C2C
Rotational constants A, B, C (GHz): 2.41867, 1.28492, 1.14494
Dipole moment mu (Debye): 1.6243
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1225.3938
Zero-point vibrational energy (Hartree): 0.181136
Internal energy at 0 K (Hartree): -424.16789
Internal energy at 298.15 K (Hartree): -424.158461
Enthalpy at 298.15 K (Hartree): -424.157517
Free energy at 298.15 K (Hartree): -424.201881
Heat capacity at 298.15 K (cal/mol K): 35.596
Atomization energy at 0 K (kcal/mol): -1950.3306024681
Atomization energy at 298.15 K (kcal/mol): -1963.0778202941
Atomization enthalpy at 298.15 K (kcal/mol): -1974.932720322
Atomization free energy at 298.15 K (kcal/mol): -1808.778377266