Molecule SMILES: OC1CC1C1(O)CC1O
Rotational constants A, B, C (GHz): 2.90934, 1.17803, 1.02905
Dipole moment mu (Debye): 3.695
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1216.0505
Zero-point vibrational energy (Hartree): 0.15668
Internal energy at 0 K (Hartree): -460.109961
Internal energy at 298.15 K (Hartree): -460.100495
Enthalpy at 298.15 K (Hartree): -460.099551
Free energy at 298.15 K (Hartree): -460.144095
Heat capacity at 298.15 K (cal/mol K): 36.104
Atomization energy at 0 K (kcal/mol): -1777.6464007581
Atomization energy at 298.15 K (kcal/mol): -1788.592667754
Atomization enthalpy at 298.15 K (kcal/mol): -1799.261575772
Atomization free energy at 298.15 K (kcal/mol): -1649.2988474431