Molecule SMILES: NC1=NC2CC2(N1)C#N
Rotational constants A, B, C (GHz): 3.58161, 1.28264, 1.06744
Dipole moment mu (Debye): 4.2082
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1095.9575
Zero-point vibrational energy (Hartree): 0.114897
Internal energy at 0 K (Hartree): -413.003391
Internal energy at 298.15 K (Hartree): -412.995807
Enthalpy at 298.15 K (Hartree): -412.994863
Free energy at 298.15 K (Hartree): -413.035229
Heat capacity at 298.15 K (cal/mol K): 29.639
Atomization energy at 0 K (kcal/mol): -1526.383639541
Atomization energy at 298.15 K (kcal/mol): -1534.95603999
Atomization enthalpy at 298.15 K (kcal/mol): -1543.252963988
Atomization free energy at 298.15 K (kcal/mol): -1422.872892446