Molecule SMILES: OC1COC2=C1C=CN2
Rotational constants A, B, C (GHz): 3.09447, 1.59767, 1.14503
Dipole moment mu (Debye): 2.3351
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1030.6314
Zero-point vibrational energy (Hartree): 0.126682
Internal energy at 0 K (Hartree): -437.904023
Internal energy at 298.15 K (Hartree): -437.896582
Enthalpy at 298.15 K (Hartree): -437.895638
Free energy at 298.15 K (Hartree): -437.935874
Heat capacity at 298.15 K (cal/mol K): 29.019
Atomization energy at 0 K (kcal/mol): -1636.8327536491
Atomization energy at 298.15 K (kcal/mol): -1646.3840681381
Atomization enthalpy at 298.15 K (kcal/mol): -1655.273988141
Atomization free energy at 298.15 K (kcal/mol): -1527.0569566981