Molecule SMILES: OC12CC1(O)CCC2
Rotational constants A, B, C (GHz): 2.8321, 2.30018, 1.65318
Dipole moment mu (Debye): 2.2767
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 843.1153
Zero-point vibrational energy (Hartree): 0.154112
Internal energy at 0 K (Hartree): -384.937
Internal energy at 298.15 K (Hartree): -384.929434
Enthalpy at 298.15 K (Hartree): -384.92849
Free energy at 298.15 K (Hartree): -384.968063
Heat capacity at 298.15 K (cal/mol K): 30.41
Atomization energy at 0 K (kcal/mol): -1709.6357203201
Atomization energy at 298.15 K (kcal/mol): -1720.885701672
Atomization enthalpy at 298.15 K (kcal/mol): -1730.962241194
Atomization free energy at 298.15 K (kcal/mol): -1588.744228943