Molecule SMILES: CC1C(O)C1CC1CC1
Rotational constants A, B, C (GHz): 3.06164, 0.96604, 0.87845
Dipole moment mu (Debye): 1.5455
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1459.1386
Zero-point vibrational energy (Hartree): 0.204934
Internal energy at 0 K (Hartree): -388.260367
Internal energy at 298.15 K (Hartree): -388.250334
Enthalpy at 298.15 K (Hartree): -388.24939
Free energy at 298.15 K (Hartree): -388.295674
Heat capacity at 298.15 K (cal/mol K): 37.532
Atomization energy at 0 K (kcal/mol): -2144.69398511
Atomization energy at 298.15 K (kcal/mol): -2158.839920497
Atomization enthalpy at 298.15 K (kcal/mol): -2171.880812535
Atomization free energy at 298.15 K (kcal/mol): -1990.852623652