Molecule SMILES: CC1C2CCC(C)C1O2
Rotational constants A, B, C (GHz): 2.09012, 1.6422, 1.46168
Dipole moment mu (Debye): 1.686
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1100.1333
Zero-point vibrational energy (Hartree): 0.207688
Internal energy at 0 K (Hartree): -388.291263
Internal energy at 298.15 K (Hartree): -388.282643
Enthalpy at 298.15 K (Hartree): -388.281698
Free energy at 298.15 K (Hartree): -388.32391
Heat capacity at 298.15 K (cal/mol K): 34.342
Atomization energy at 0 K (kcal/mol): -2164.0815031741
Atomization energy at 298.15 K (kcal/mol): -2179.1141087781
Atomization enthalpy at 298.15 K (kcal/mol): -2192.154373307
Atomization free energy at 298.15 K (kcal/mol): -2008.5709677761