Molecule SMILES: O=CC1=CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.69353, 1.38496, 1.26679
Dipole moment mu (Debye): 3.4015
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.072
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 995.183
Zero-point vibrational energy (Hartree): 0.113415
Internal energy at 0 K (Hartree): -420.607568
Internal energy at 298.15 K (Hartree): -420.600837
Enthalpy at 298.15 K (Hartree): -420.599893
Free energy at 298.15 K (Hartree): -420.638915
Heat capacity at 298.15 K (cal/mol K): 26.458
Atomization energy at 0 K (kcal/mol): -1599.7513643121
Atomization energy at 298.15 K (kcal/mol): -1608.8602849561
Atomization enthalpy at 298.15 K (kcal/mol): -1617.157208954
Atomization free energy at 298.15 K (kcal/mol): -1496.6528906301