Molecule SMILES: OCCC1CC2COC12
Rotational constants A, B, C (GHz): 3.75832, 0.87361, 0.81428
Dipole moment mu (Debye): 2.9518
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1475.1714
Zero-point vibrational energy (Hartree): 0.182636
Internal energy at 0 K (Hartree): -424.182214
Internal energy at 298.15 K (Hartree): -424.173225
Enthalpy at 298.15 K (Hartree): -424.17228
Free energy at 298.15 K (Hartree): -424.216805
Heat capacity at 298.15 K (cal/mol K): 33.225
Atomization energy at 0 K (kcal/mol): -1959.3190413841
Atomization energy at 298.15 K (kcal/mol): -1972.34236317
Atomization enthalpy at 298.15 K (kcal/mol): -1984.196635689
Atomization free energy at 298.15 K (kcal/mol): -1818.1433215821