Molecule SMILES: OC1CC1(O)C1CC1
Rotational constants A, B, C (GHz): 4.17377, 1.42548, 1.27074
Dipole moment mu (Debye): 2.2574
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1006.0628
Zero-point vibrational energy (Hartree): 0.152541
Internal energy at 0 K (Hartree): -384.899702
Internal energy at 298.15 K (Hartree): -384.891515
Enthalpy at 298.15 K (Hartree): -384.89057
Free energy at 298.15 K (Hartree): -384.932055
Heat capacity at 298.15 K (cal/mol K): 31.662
Atomization energy at 0 K (kcal/mol): -1686.230889638
Atomization energy at 298.15 K (kcal/mol): -1697.091187901
Atomization enthalpy at 298.15 K (kcal/mol): -1707.167099914
Atomization free energy at 298.15 K (kcal/mol): -1566.148884871