Molecule SMILES: C1OC1C1=CC=CO1
Rotational constants A, B, C (GHz): 6.20685, 1.47182, 1.29008
Dipole moment mu (Debye): 1.9942
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 916.6158
Zero-point vibrational energy (Hartree): 0.108252
Internal energy at 0 K (Hartree): -382.54089
Internal energy at 298.15 K (Hartree): -382.534407
Enthalpy at 298.15 K (Hartree): -382.533462
Free energy at 298.15 K (Hartree): -382.572035
Heat capacity at 298.15 K (cal/mol K): 24.036
Atomization energy at 0 K (kcal/mol): -1461.758370158
Atomization energy at 298.15 K (kcal/mol): -1470.1337327811
Atomization enthalpy at 298.15 K (kcal/mol): -1477.837660774
Atomization free energy at 298.15 K (kcal/mol): -1367.6602580631