Molecule SMILES: OCC1C2COC1C2O
Rotational constants A, B, C (GHz): 2.48877, 1.37235, 1.11507
Dipole moment mu (Debye): 1.7945
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1147.0909
Zero-point vibrational energy (Hartree): 0.160016
Internal energy at 0 K (Hartree): -460.118967
Internal energy at 298.15 K (Hartree): -460.110632
Enthalpy at 298.15 K (Hartree): -460.109688
Free energy at 298.15 K (Hartree): -460.151954
Heat capacity at 298.15 K (cal/mol K): 32.157
Atomization energy at 0 K (kcal/mol): -1783.2977468121
Atomization energy at 298.15 K (kcal/mol): -1794.953726487
Atomization enthalpy at 298.15 K (kcal/mol): -1805.622634505
Atomization free energy at 298.15 K (kcal/mol): -1654.230440674