Molecule SMILES: OC1C2OC1C=CC=C2
Rotational constants A, B, C (GHz): 2.96906, 1.62658, 1.33284
Dipole moment mu (Debye): 2.4451
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 984.99
Zero-point vibrational energy (Hartree): 0.137549
Internal energy at 0 K (Hartree): -421.800758
Internal energy at 298.15 K (Hartree): -421.793533
Enthalpy at 298.15 K (Hartree): -421.792589
Free energy at 298.15 K (Hartree): -421.832012
Heat capacity at 298.15 K (cal/mol K): 29.058
Atomization energy at 0 K (kcal/mol): -1720.637208108
Atomization energy at 298.15 K (kcal/mol): -1731.213244794
Atomization enthalpy at 298.15 K (kcal/mol): -1740.696160802
Atomization free energy at 298.15 K (kcal/mol): -1604.109414317