Molecule SMILES: NC1(C=CC2NC12)C#N
Rotational constants A, B, C (GHz): 2.90771, 1.43492, 1.35394
Dipole moment mu (Debye): 4.3233
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1003.8577
Zero-point vibrational energy (Hartree): 0.126245
Internal energy at 0 K (Hartree): -396.907245
Internal energy at 298.15 K (Hartree): -396.899573
Enthalpy at 298.15 K (Hartree): -396.898628
Free energy at 298.15 K (Hartree): -396.939162
Heat capacity at 298.15 K (cal/mol K): 29.957
Atomization energy at 0 K (kcal/mol): -1614.655330571
Atomization energy at 298.15 K (kcal/mol): -1624.061690481
Atomization enthalpy at 298.15 K (kcal/mol): -1632.950982975
Atomization free energy at 298.15 K (kcal/mol): -1504.81678272