Molecule SMILES: OC1CC1C1C(O)C1O
Rotational constants A, B, C (GHz): 2.93109, 1.05509, 1.00133
Dipole moment mu (Debye): 0.4898
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1270.2091
Zero-point vibrational energy (Hartree): 0.157409
Internal energy at 0 K (Hartree): -460.105979
Internal energy at 298.15 K (Hartree): -460.096468
Enthalpy at 298.15 K (Hartree): -460.095524
Free energy at 298.15 K (Hartree): -460.141513
Heat capacity at 298.15 K (cal/mol K): 35.375
Atomization energy at 0 K (kcal/mol): -1775.1476599201
Atomization energy at 298.15 K (kcal/mol): -1786.0656890111
Atomization enthalpy at 298.15 K (kcal/mol): -1796.7345970291
Atomization free energy at 298.15 K (kcal/mol): -1647.678619205