Molecule SMILES: OCC1(O)CCC11CC1
Rotational constants A, B, C (GHz): 2.6031, 1.29149, 1.18188
Dipole moment mu (Debye): 2.2254
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1175.5021
Zero-point vibrational energy (Hartree): 0.181502
Internal energy at 0 K (Hartree): -424.197177
Internal energy at 298.15 K (Hartree): -424.187908
Enthalpy at 298.15 K (Hartree): -424.186964
Free energy at 298.15 K (Hartree): -424.230781
Heat capacity at 298.15 K (cal/mol K): 36.051
Atomization energy at 0 K (kcal/mol): -1968.7084585511
Atomization energy at 298.15 K (kcal/mol): -1981.556077817
Atomization enthalpy at 298.15 K (kcal/mol): -1993.410977845
Atomization free energy at 298.15 K (kcal/mol): -1826.913387366