Molecule SMILES: CC1(O)CC1C1CCC1
Rotational constants A, B, C (GHz): 3.32871, 0.91816, 0.85861
Dipole moment mu (Debye): 1.3247
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1482.1157
Zero-point vibrational energy (Hartree): 0.204668
Internal energy at 0 K (Hartree): -388.268324
Internal energy at 298.15 K (Hartree): -388.258624
Enthalpy at 298.15 K (Hartree): -388.25768
Free energy at 298.15 K (Hartree): -388.303036
Heat capacity at 298.15 K (cal/mol K): 37.21
Atomization energy at 0 K (kcal/mol): -2149.6870742231
Atomization energy at 298.15 K (kcal/mol): -2164.041970107
Atomization enthalpy at 298.15 K (kcal/mol): -2177.082862145
Atomization free energy at 298.15 K (kcal/mol): -1995.47234491