Molecule SMILES: C1C(=CNC1=O)C#N
Rotational constants A, B, C (GHz): 6.818, 1.28018, 1.08504
Dipole moment mu (Debye): 3.5915
Isotropic polarizability alpha (Bohr^3): 65.32
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 980.1159
Zero-point vibrational energy (Hartree): 0.085316
Internal energy at 0 K (Hartree): -377.587813
Internal energy at 298.15 K (Hartree): -377.581121
Enthalpy at 298.15 K (Hartree): -377.580177
Free energy at 298.15 K (Hartree): -377.618883
Heat capacity at 298.15 K (cal/mol K): 24.397
Atomization energy at 0 K (kcal/mol): -1330.67048504
Atomization energy at 298.15 K (kcal/mol): -1337.1369652851
Atomization enthalpy at 298.15 K (kcal/mol): -1343.655528777
Atomization free energy at 298.15 K (kcal/mol): -1249.5360813761