Molecule SMILES: CC1C(O)C1C1CCC1
Rotational constants A, B, C (GHz): 2.81412, 1.06135, 0.90761
Dipole moment mu (Debye): 1.1832
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1405.7225
Zero-point vibrational energy (Hartree): 0.205521
Internal energy at 0 K (Hartree): -388.263036
Internal energy at 298.15 K (Hartree): -388.253314
Enthalpy at 298.15 K (Hartree): -388.25237
Free energy at 298.15 K (Hartree): -388.298058
Heat capacity at 298.15 K (cal/mol K): 36.564
Atomization energy at 0 K (kcal/mol): -2146.3688066311
Atomization energy at 298.15 K (kcal/mol): -2160.709897317
Atomization enthalpy at 298.15 K (kcal/mol): -2173.750789355
Atomization free energy at 298.15 K (kcal/mol): -1992.348605108