Molecule SMILES: OCCOC1CCOC1
Rotational constants A, B, C (GHz): 3.71602, 0.82542, 0.76065
Dipole moment mu (Debye): 1.3472
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1551.0998
Zero-point vibrational energy (Hartree): 0.182624
Internal energy at 0 K (Hartree): -461.350432
Internal energy at 298.15 K (Hartree): -461.34096
Enthalpy at 298.15 K (Hartree): -461.340016
Free energy at 298.15 K (Hartree): -461.386538
Heat capacity at 298.15 K (cal/mol K): 33.854
Atomization energy at 0 K (kcal/mol): -1928.2014975831
Atomization energy at 298.15 K (kcal/mol): -1940.921105013
Atomization enthalpy at 298.15 K (kcal/mol): -1952.776005041
Atomization free energy at 298.15 K (kcal/mol): -1787.720430244