Molecule SMILES: OCC1C=CC2COC12
Rotational constants A, B, C (GHz): 3.22171, 1.30194, 1.05804
Dipole moment mu (Debye): 0.5832
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1159.5221
Zero-point vibrational energy (Hartree): 0.160583
Internal energy at 0 K (Hartree): -423.008016
Internal energy at 298.15 K (Hartree): -422.999924
Enthalpy at 298.15 K (Hartree): -422.99898
Free energy at 298.15 K (Hartree): -423.040934
Heat capacity at 298.15 K (cal/mol K): 30.717
Atomization energy at 0 K (kcal/mol): -1850.3508485161
Atomization energy at 298.15 K (kcal/mol): -1862.1599403871
Atomization enthalpy at 298.15 K (kcal/mol): -1872.828848405
Atomization free energy at 298.15 K (kcal/mol): -1721.4962679291