Molecule SMILES: NC1=C(C=NN1)C1CN1
Rotational constants A, B, C (GHz): 2.97848, 1.37705, 0.99477
Dipole moment mu (Debye): 3.9859
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1156.9654
Zero-point vibrational energy (Hartree): 0.139249
Internal energy at 0 K (Hartree): -414.171992
Internal energy at 298.15 K (Hartree): -414.163822
Enthalpy at 298.15 K (Hartree): -414.162878
Free energy at 298.15 K (Hartree): -414.205121
Heat capacity at 298.15 K (cal/mol K): 30.597
Atomization energy at 0 K (kcal/mol): -1631.839664536
Atomization energy at 298.15 K (kcal/mol): -1641.821450199
Atomization enthalpy at 298.15 K (kcal/mol): -1651.304366207
Atomization free energy at 298.15 K (kcal/mol): -1515.768069788