Molecule SMILES: CC1C2C3CC2(O)C13C
Rotational constants A, B, C (GHz): 2.38534, 1.5271, 1.42662
Dipole moment mu (Debye): 1.4204
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1084.7464
Zero-point vibrational energy (Hartree): 0.181216
Internal energy at 0 K (Hartree): -387.02853
Internal energy at 298.15 K (Hartree): -387.019698
Enthalpy at 298.15 K (Hartree): -387.018754
Free energy at 298.15 K (Hartree): -387.061171
Heat capacity at 298.15 K (cal/mol K): 34.934
Atomization energy at 0 K (kcal/mol): -1999.5568009911
Atomization energy at 298.15 K (kcal/mol): -2012.6792691991
Atomization enthalpy at 298.15 K (kcal/mol): -2024.534169227
Atomization free energy at 298.15 K (kcal/mol): -1857.4134623111