Molecule SMILES: OC1COC1=NCC#N
Rotational constants A, B, C (GHz): 4.20947, 0.83588, 0.76728
Dipole moment mu (Debye): 4.4281
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1440.0266
Zero-point vibrational energy (Hartree): 0.111807
Internal energy at 0 K (Hartree): -453.934658
Internal energy at 298.15 K (Hartree): -453.925777
Enthalpy at 298.15 K (Hartree): -453.924833
Free energy at 298.15 K (Hartree): -453.970323
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1507.4523205201
Atomization energy at 298.15 K (kcal/mol): -1515.210841796
Atomization enthalpy at 298.15 K (kcal/mol): -1523.507765794
Atomization free energy at 298.15 K (kcal/mol): -1406.447216862