Molecule SMILES: OCC1C=CC2OCC12
Rotational constants A, B, C (GHz): 3.3924, 1.21525, 1.00946
Dipole moment mu (Debye): 2.044
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1191.2621
Zero-point vibrational energy (Hartree): 0.16055
Internal energy at 0 K (Hartree): -423.004456
Internal energy at 298.15 K (Hartree): -422.996332
Enthalpy at 298.15 K (Hartree): -422.995388
Free energy at 298.15 K (Hartree): -423.037499
Heat capacity at 298.15 K (cal/mol K): 30.773
Atomization energy at 0 K (kcal/mol): -1848.1169164761
Atomization energy at 298.15 K (kcal/mol): -1859.9059280591
Atomization enthalpy at 298.15 K (kcal/mol): -1870.574836077
Atomization free energy at 298.15 K (kcal/mol): -1719.3407745141