Molecule SMILES: OC1C=CCOC2CC12
Rotational constants A, B, C (GHz): 2.30843, 1.92649, 1.37777
Dipole moment mu (Debye): 2.3787
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 996.4343
Zero-point vibrational energy (Hartree): 0.161061
Internal energy at 0 K (Hartree): -423.002056
Internal energy at 298.15 K (Hartree): -422.994498
Enthalpy at 298.15 K (Hartree): -422.993554
Free energy at 298.15 K (Hartree): -423.033628
Heat capacity at 298.15 K (cal/mol K): 30.916
Atomization energy at 0 K (kcal/mol): -1846.610894876
Atomization energy at 298.15 K (kcal/mol): -1858.755076553
Atomization enthalpy at 298.15 K (kcal/mol): -1869.423984571
Atomization free energy at 298.15 K (kcal/mol): -1716.9116871751