Molecule SMILES: CC1=CC2COC1OC2
Rotational constants A, B, C (GHz): 2.65245, 1.62843, 1.61398
Dipole moment mu (Debye): 2.0706
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 978.9209
Zero-point vibrational energy (Hartree): 0.161535
Internal energy at 0 K (Hartree): -423.036303
Internal energy at 298.15 K (Hartree): -423.028855
Enthalpy at 298.15 K (Hartree): -423.027911
Free energy at 298.15 K (Hartree): -423.067895
Heat capacity at 298.15 K (cal/mol K): 29.697
Atomization energy at 0 K (kcal/mol): -1868.101195599
Atomization energy at 298.15 K (kcal/mol): -1880.3144032661
Atomization enthalpy at 298.15 K (kcal/mol): -1890.9833112841
Atomization free energy at 298.15 K (kcal/mol): -1738.4145380781