Molecule SMILES: OCC12CC1(O)CCC2
Rotational constants A, B, C (GHz): 2.38983, 1.4588, 1.08756
Dipole moment mu (Debye): 0.8871
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1182.3774
Zero-point vibrational energy (Hartree): 0.182676
Internal energy at 0 K (Hartree): -424.221882
Internal energy at 298.15 K (Hartree): -424.212783
Enthalpy at 298.15 K (Hartree): -424.211839
Free energy at 298.15 K (Hartree): -424.25536
Heat capacity at 298.15 K (cal/mol K): 35.317
Atomization energy at 0 K (kcal/mol): -1984.2110683961
Atomization energy at 298.15 K (kcal/mol): -1997.1653641921
Atomization enthalpy at 298.15 K (kcal/mol): -2009.02026422
Atomization free energy at 298.15 K (kcal/mol): -1842.3369310771