Molecule SMILES: ON=C1C2NC1C2C#N
Rotational constants A, B, C (GHz): 2.19976, 1.61621, 1.08589
Dipole moment mu (Debye): 2.9665
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1078.1024
Zero-point vibrational energy (Hartree): 0.100851
Internal energy at 0 K (Hartree): -432.739544
Internal energy at 298.15 K (Hartree): -432.731885
Enthalpy at 298.15 K (Hartree): -432.730941
Free energy at 298.15 K (Hartree): -432.772036
Heat capacity at 298.15 K (cal/mol K): 28.54
Atomization energy at 0 K (kcal/mol): -1373.088210913
Atomization energy at 298.15 K (kcal/mol): -1380.724995443
Atomization enthalpy at 298.15 K (kcal/mol): -1388.428923436
Atomization free energy at 298.15 K (kcal/mol): -1276.725418837