Molecule SMILES: OCC1CC2COC1O2
Rotational constants A, B, C (GHz): 3.00035, 1.47393, 1.31938
Dipole moment mu (Debye): 2.437
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1027.967
Zero-point vibrational energy (Hartree): 0.162287
Internal energy at 0 K (Hartree): -460.163705
Internal energy at 298.15 K (Hartree): -460.156249
Enthalpy at 298.15 K (Hartree): -460.155305
Free energy at 298.15 K (Hartree): -460.195966
Heat capacity at 298.15 K (cal/mol K): 29.391
Atomization energy at 0 K (kcal/mol): -1811.3712444541
Atomization energy at 298.15 K (kcal/mol): -1823.57880454
Atomization enthalpy at 298.15 K (kcal/mol): -1834.247712558
Atomization free energy at 298.15 K (kcal/mol): -1681.8483667821