Molecule SMILES: OC1CC1C1(O)CCC1
Rotational constants A, B, C (GHz): 3.00364, 1.17907, 1.12235
Dipole moment mu (Debye): 3.0341
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1209.7275
Zero-point vibrational energy (Hartree): 0.181942
Internal energy at 0 K (Hartree): -424.195346
Internal energy at 298.15 K (Hartree): -424.186436
Enthalpy at 298.15 K (Hartree): -424.185492
Free energy at 298.15 K (Hartree): -424.228782
Heat capacity at 298.15 K (cal/mol K): 35.346
Atomization energy at 0 K (kcal/mol): -1967.559489572
Atomization energy at 298.15 K (kcal/mol): -1980.6323845691
Atomization enthalpy at 298.15 K (kcal/mol): -1992.487284597
Atomization free energy at 298.15 K (kcal/mol): -1825.6589968751