Molecule SMILES: CNC1=NNC=CC1=N
Rotational constants A, B, C (GHz): 2.67766, 1.57237, 0.99679
Dipole moment mu (Debye): 2.6838
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.1819
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1156.5599
Zero-point vibrational energy (Hartree): 0.138619
Internal energy at 0 K (Hartree): -414.206365
Internal energy at 298.15 K (Hartree): -414.197899
Enthalpy at 298.15 K (Hartree): -414.196955
Free energy at 298.15 K (Hartree): -414.239801
Heat capacity at 298.15 K (cal/mol K): 31.436
Atomization energy at 0 K (kcal/mol): -1653.409031393
Atomization energy at 298.15 K (kcal/mol): -1663.205074392
Atomization enthalpy at 298.15 K (kcal/mol): -1672.6879904
Atomization free energy at 298.15 K (kcal/mol): -1537.530081908