Molecule SMILES: CC(C1CO1)C1CC1C
Rotational constants A, B, C (GHz): 2.34793, 1.19157, 0.87766
Dipole moment mu (Debye): 1.9125
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 1401.2586
Zero-point vibrational energy (Hartree): 0.204336
Internal energy at 0 K (Hartree): -388.259905
Internal energy at 298.15 K (Hartree): -388.249897
Enthalpy at 298.15 K (Hartree): -388.248953
Free energy at 298.15 K (Hartree): -388.295221
Heat capacity at 298.15 K (cal/mol K): 37.231
Atomization energy at 0 K (kcal/mol): -2144.4040759521
Atomization energy at 298.15 K (kcal/mol): -2158.565699064
Atomization enthalpy at 298.15 K (kcal/mol): -2171.606591102
Atomization free energy at 298.15 K (kcal/mol): -1990.5683620751