Molecule SMILES: NC1=CNN=C(N)C1=N
Rotational constants A, B, C (GHz): 2.44496, 1.82788, 1.04892
Dipole moment mu (Debye): 3.4205
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.1701
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.1566
Electronic spatial extent r2 (Bohr^2): 1078.1469
Zero-point vibrational energy (Hartree): 0.127777
Internal energy at 0 K (Hartree): -430.259593
Internal energy at 298.15 K (Hartree): -430.251542
Enthalpy at 298.15 K (Hartree): -430.250598
Free energy at 298.15 K (Hartree): -430.29157
Heat capacity at 298.15 K (cal/mol K): 32.06
Atomization energy at 0 K (kcal/mol): -1538.205909101
Atomization energy at 298.15 K (kcal/mol): -1547.373188082
Atomization enthalpy at 298.15 K (kcal/mol): -1556.263108085
Atomization free energy at 298.15 K (kcal/mol): -1427.788797952