Molecule SMILES: CC1C2C3CC(C23)C1O
Rotational constants A, B, C (GHz): 2.48439, 1.82268, 1.44205
Dipole moment mu (Debye): 1.3455
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1005.1733
Zero-point vibrational energy (Hartree): 0.184582
Internal energy at 0 K (Hartree): -387.068355
Internal energy at 298.15 K (Hartree): -387.060498
Enthalpy at 298.15 K (Hartree): -387.059554
Free energy at 298.15 K (Hartree): -387.100203
Heat capacity at 298.15 K (cal/mol K): 32.196
Atomization energy at 0 K (kcal/mol): -2024.5473469161
Atomization energy at 298.15 K (kcal/mol): -2038.2816363991
Atomization enthalpy at 298.15 K (kcal/mol): -2050.136536427
Atomization free energy at 298.15 K (kcal/mol): -1881.9063935991