Molecule SMILES: NC1C2NC1(C=C2)C#N
Rotational constants A, B, C (GHz): 2.57719, 1.72898, 1.27107
Dipole moment mu (Debye): 3.6101
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 991.9777
Zero-point vibrational energy (Hartree): 0.126625
Internal energy at 0 K (Hartree): -396.887183
Internal energy at 298.15 K (Hartree): -396.879826
Enthalpy at 298.15 K (Hartree): -396.878881
Free energy at 298.15 K (Hartree): -396.918714
Heat capacity at 298.15 K (cal/mol K): 29.532
Atomization energy at 0 K (kcal/mol): -1602.066245013
Atomization energy at 298.15 K (kcal/mol): -1611.670270258
Atomization enthalpy at 298.15 K (kcal/mol): -1620.559562752
Atomization free energy at 298.15 K (kcal/mol): -1491.985478688