Molecule SMILES: OCC1C2COCOC12
Rotational constants A, B, C (GHz): 2.5793, 1.45081, 1.31781
Dipole moment mu (Debye): 3.0969
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1061.6461
Zero-point vibrational energy (Hartree): 0.16143
Internal energy at 0 K (Hartree): -460.134356
Internal energy at 298.15 K (Hartree): -460.126403
Enthalpy at 298.15 K (Hartree): -460.125459
Free energy at 298.15 K (Hartree): -460.167058
Heat capacity at 298.15 K (cal/mol K): 30.677
Atomization energy at 0 K (kcal/mol): -1792.9544828131
Atomization energy at 298.15 K (kcal/mol): -1804.850170926
Atomization enthalpy at 298.15 K (kcal/mol): -1815.519078944
Atomization free energy at 298.15 K (kcal/mol): -1663.7083366101