Molecule SMILES: OCC12OC3C1CCC23
Rotational constants A, B, C (GHz): 2.96853, 1.45863, 1.29782
Dipole moment mu (Debye): 2.3016
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1051.8424
Zero-point vibrational energy (Hartree): 0.160489
Internal energy at 0 K (Hartree): -422.969601
Internal energy at 298.15 K (Hartree): -422.961993
Enthalpy at 298.15 K (Hartree): -422.961049
Free energy at 298.15 K (Hartree): -423.001764
Heat capacity at 298.15 K (cal/mol K): 30.181
Atomization energy at 0 K (kcal/mol): -1826.2450902811
Atomization energy at 298.15 K (kcal/mol): -1838.357896508
Atomization enthalpy at 298.15 K (kcal/mol): -1849.026804526
Atomization free energy at 298.15 K (kcal/mol): -1696.916740399