Molecule SMILES: CC1=CC2OCC1CO2
Rotational constants A, B, C (GHz): 2.71088, 1.58841, 1.58195
Dipole moment mu (Debye): 2.6059
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 984.43
Zero-point vibrational energy (Hartree): 0.161459
Internal energy at 0 K (Hartree): -423.036182
Internal energy at 298.15 K (Hartree): -423.028734
Enthalpy at 298.15 K (Hartree): -423.027789
Free energy at 298.15 K (Hartree): -423.067801
Heat capacity at 298.15 K (cal/mol K): 29.701
Atomization energy at 0 K (kcal/mol): -1868.0252670101
Atomization energy at 298.15 K (kcal/mol): -1880.238474677
Atomization enthalpy at 298.15 K (kcal/mol): -1890.906755186
Atomization free energy at 298.15 K (kcal/mol): -1738.355552232