Molecule SMILES: CC1C2CC1C(C)(O)C2
Rotational constants A, B, C (GHz): 2.84112, 1.37267, 1.24297
Dipole moment mu (Debye): 1.1988
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1161.2092
Zero-point vibrational energy (Hartree): 0.206356
Internal energy at 0 K (Hartree): -388.287669
Internal energy at 298.15 K (Hartree): -388.278854
Enthalpy at 298.15 K (Hartree): -388.27791
Free energy at 298.15 K (Hartree): -388.320129
Heat capacity at 298.15 K (cal/mol K): 36.076
Atomization energy at 0 K (kcal/mol): -2161.8262358281
Atomization energy at 298.15 K (kcal/mol): -2176.7364771771
Atomization enthalpy at 298.15 K (kcal/mol): -2189.777369215
Atomization free energy at 298.15 K (kcal/mol): -2006.1983562471