Molecule SMILES: OCC12CCC1C1OC21
Rotational constants A, B, C (GHz): 2.7267, 1.50571, 1.249
Dipole moment mu (Debye): 1.5964
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1063.0994
Zero-point vibrational energy (Hartree): 0.159081
Internal energy at 0 K (Hartree): -422.95634
Internal energy at 298.15 K (Hartree): -422.948326
Enthalpy at 298.15 K (Hartree): -422.947382
Free energy at 298.15 K (Hartree): -422.988858
Heat capacity at 298.15 K (cal/mol K): 31.369
Atomization energy at 0 K (kcal/mol): -1817.9236934321
Atomization energy at 298.15 K (kcal/mol): -1829.7817310051
Atomization enthalpy at 298.15 K (kcal/mol): -1840.450639023
Atomization free energy at 298.15 K (kcal/mol): -1688.818109245