Molecule SMILES: CC1OC1C1=CCOC1
Rotational constants A, B, C (GHz): 3.53521, 1.01104, 0.97502
Dipole moment mu (Debye): 2.5897
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1302.6437
Zero-point vibrational energy (Hartree): 0.15844
Internal energy at 0 K (Hartree): -423.007245
Internal energy at 298.15 K (Hartree): -422.998413
Enthalpy at 298.15 K (Hartree): -422.997468
Free energy at 298.15 K (Hartree): -423.041821
Heat capacity at 298.15 K (cal/mol K): 31.839
Atomization energy at 0 K (kcal/mol): -1849.8670390771
Atomization energy at 298.15 K (kcal/mol): -1861.2117742881
Atomization enthalpy at 298.15 K (kcal/mol): -1871.880054797
Atomization free energy at 298.15 K (kcal/mol): -1722.0528684121