Molecule SMILES: CC1C2CC(O)C12CO
Rotational constants A, B, C (GHz): 2.03132, 1.4206, 1.28606
Dipole moment mu (Debye): 1.5644
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1159.9987
Zero-point vibrational energy (Hartree): 0.181767
Internal energy at 0 K (Hartree): -424.191554
Internal energy at 298.15 K (Hartree): -424.181979
Enthalpy at 298.15 K (Hartree): -424.181035
Free energy at 298.15 K (Hartree): -424.225758
Heat capacity at 298.15 K (cal/mol K): 36.147
Atomization energy at 0 K (kcal/mol): -1965.1799754441
Atomization energy at 298.15 K (kcal/mol): -1977.8355769561
Atomization enthalpy at 298.15 K (kcal/mol): -1989.6904769841
Atomization free energy at 298.15 K (kcal/mol): -1823.761409659