Molecule SMILES: OCC12OC3COC1C23
Rotational constants A, B, C (GHz): 3.76267, 1.35191, 1.18941
Dipole moment mu (Debye): 1.0704
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1051.3393
Zero-point vibrational energy (Hartree): 0.136353
Internal energy at 0 K (Hartree): -458.901868
Internal energy at 298.15 K (Hartree): -458.894411
Enthalpy at 298.15 K (Hartree): -458.893467
Free energy at 298.15 K (Hartree): -458.934095
Heat capacity at 298.15 K (cal/mol K): 28.853
Atomization energy at 0 K (kcal/mol): -1647.4087903351
Atomization energy at 298.15 K (kcal/mol): -1657.838617424
Atomization enthalpy at 298.15 K (kcal/mol): -1667.321533432
Atomization free energy at 298.15 K (kcal/mol): -1531.235539129