Molecule SMILES: CC1C(O)CC1(C)C
Rotational constants A, B, C (GHz): 2.66563, 1.77979, 1.53053
Dipole moment mu (Debye): 1.272
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 995.5435
Zero-point vibrational energy (Hartree): 0.198463
Internal energy at 0 K (Hartree): -350.204562
Internal energy at 298.15 K (Hartree): -350.195189
Enthalpy at 298.15 K (Hartree): -350.194245
Free energy at 298.15 K (Hartree): -350.237437
Heat capacity at 298.15 K (cal/mol K): 36.153
Atomization energy at 0 K (kcal/mol): -2013.523896313
Atomization energy at 298.15 K (kcal/mol): -2027.1948073871
Atomization enthalpy at 298.15 K (kcal/mol): -2039.643330929
Atomization free energy at 298.15 K (kcal/mol): -1867.283551372