Molecule SMILES: ON=C1C2CC2C2OC12
Rotational constants A, B, C (GHz): 3.19896, 1.48226, 1.15886
Dipole moment mu (Debye): 1.8098
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1040.4689
Zero-point vibrational energy (Hartree): 0.125064
Internal energy at 0 K (Hartree): -437.81154
Internal energy at 298.15 K (Hartree): -437.804411
Enthalpy at 298.15 K (Hartree): -437.803467
Free energy at 298.15 K (Hartree): -437.842972
Heat capacity at 298.15 K (cal/mol K): 28.541
Atomization energy at 0 K (kcal/mol): -1578.798838802
Atomization energy at 298.15 K (kcal/mol): -1588.5459360991
Atomization enthalpy at 298.15 K (kcal/mol): -1597.435856102
Atomization free energy at 298.15 K (kcal/mol): -1468.76011558