Molecule SMILES: CC1CC1(CO)C1CC1
Rotational constants A, B, C (GHz): 2.47183, 1.21511, 0.9639
Dipole moment mu (Debye): 1.3717
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1338.6429
Zero-point vibrational energy (Hartree): 0.204919
Internal energy at 0 K (Hartree): -388.259659
Internal energy at 298.15 K (Hartree): -388.249708
Enthalpy at 298.15 K (Hartree): -388.248764
Free energy at 298.15 K (Hartree): -388.294383
Heat capacity at 298.15 K (cal/mol K): 37.899
Atomization energy at 0 K (kcal/mol): -2144.249708738
Atomization energy at 298.15 K (kcal/mol): -2158.4470998631
Atomization enthalpy at 298.15 K (kcal/mol): -2171.487991901
Atomization free energy at 298.15 K (kcal/mol): -1990.042509533