Molecule SMILES: CC1C2CC1C1CC1O2
Rotational constants A, B, C (GHz): 2.96714, 1.53883, 1.42604
Dipole moment mu (Debye): 1.3894
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1037.5904
Zero-point vibrational energy (Hartree): 0.184735
Internal energy at 0 K (Hartree): -387.059143
Internal energy at 298.15 K (Hartree): -387.051694
Enthalpy at 298.15 K (Hartree): -387.05075
Free energy at 298.15 K (Hartree): -387.090441
Heat capacity at 298.15 K (cal/mol K): 31.266
Atomization energy at 0 K (kcal/mol): -2018.7667340081
Atomization energy at 298.15 K (kcal/mol): -2032.7570471631
Atomization enthalpy at 298.15 K (kcal/mol): -2044.611947191
Atomization free energy at 298.15 K (kcal/mol): -1875.7806507411