Molecule SMILES: OC1CC1C1(O)CC1
Rotational constants A, B, C (GHz): 3.69369, 1.55479, 1.41724
Dipole moment mu (Debye): 2.8067
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 954.7161
Zero-point vibrational energy (Hartree): 0.152317
Internal energy at 0 K (Hartree): -384.897922
Internal energy at 298.15 K (Hartree): -384.889678
Enthalpy at 298.15 K (Hartree): -384.888734
Free energy at 298.15 K (Hartree): -384.930402
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -1685.1139236181
Atomization energy at 298.15 K (kcal/mol): -1695.938453868
Atomization enthalpy at 298.15 K (kcal/mol): -1706.01499339
Atomization free energy at 298.15 K (kcal/mol): -1565.111612494