Molecule SMILES: CC1C2CC(CO)C1O2
Rotational constants A, B, C (GHz): 2.44847, 1.36583, 1.18072
Dipole moment mu (Debye): 2.9743
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1163.1067
Zero-point vibrational energy (Hartree): 0.18352
Internal energy at 0 K (Hartree): -424.196932
Internal energy at 298.15 K (Hartree): -424.188299
Enthalpy at 298.15 K (Hartree): -424.187355
Free energy at 298.15 K (Hartree): -424.230232
Heat capacity at 298.15 K (cal/mol K): 33.404
Atomization energy at 0 K (kcal/mol): -1968.5547188461
Atomization energy at 298.15 K (kcal/mol): -1981.8014338361
Atomization enthalpy at 298.15 K (kcal/mol): -1993.6563338641
Atomization free energy at 298.15 K (kcal/mol): -1826.5688849251