Molecule SMILES: OCC1=CC2COC1C2
Rotational constants A, B, C (GHz): 3.45676, 1.21546, 1.1547
Dipole moment mu (Debye): 1.261
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1141.8236
Zero-point vibrational energy (Hartree): 0.161056
Internal energy at 0 K (Hartree): -423.016621
Internal energy at 298.15 K (Hartree): -423.00883
Enthalpy at 298.15 K (Hartree): -423.007886
Free energy at 298.15 K (Hartree): -423.049108
Heat capacity at 298.15 K (cal/mol K): 30.369
Atomization energy at 0 K (kcal/mol): -1855.7505634611
Atomization energy at 298.15 K (kcal/mol): -1867.748535541
Atomization enthalpy at 298.15 K (kcal/mol): -1878.417443559
Atomization free energy at 298.15 K (kcal/mol): -1726.625526495