Molecule SMILES: OC1C(=N)NC=C1C#N
Rotational constants A, B, C (GHz): 3.4826, 1.26215, 0.9588
Dipole moment mu (Debye): 6.6658
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1138.8766
Zero-point vibrational energy (Hartree): 0.102036
Internal energy at 0 K (Hartree): -432.893914
Internal energy at 298.15 K (Hartree): -432.885827
Enthalpy at 298.15 K (Hartree): -432.884882
Free energy at 298.15 K (Hartree): -432.926858
Heat capacity at 298.15 K (cal/mol K): 29.617
Atomization energy at 0 K (kcal/mol): -1469.956775243
Atomization energy at 298.15 K (kcal/mol): -1477.3249859211
Atomization enthalpy at 298.15 K (kcal/mol): -1485.028286405
Atomization free energy at 298.15 K (kcal/mol): -1373.877617235