Molecule SMILES: OCCC1CC1C1CO1
Rotational constants A, B, C (GHz): 3.17389, 0.84276, 0.73945
Dipole moment mu (Debye): 2.6653
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1578.1254
Zero-point vibrational energy (Hartree): 0.181791
Internal energy at 0 K (Hartree): -424.181555
Internal energy at 298.15 K (Hartree): -424.171971
Enthalpy at 298.15 K (Hartree): -424.171027
Free energy at 298.15 K (Hartree): -424.216823
Heat capacity at 298.15 K (cal/mol K): 34.995
Atomization energy at 0 K (kcal/mol): -1958.9055129531
Atomization energy at 298.15 K (kcal/mol): -1971.555466884
Atomization enthalpy at 298.15 K (kcal/mol): -1983.410366912
Atomization free energy at 298.15 K (kcal/mol): -1818.1546167441