Molecule SMILES: CCC1=CNN=NC1=N
Rotational constants A, B, C (GHz): 2.90958, 1.41485, 1.02403
Dipole moment mu (Debye): 4.7508
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1156.9177
Zero-point vibrational energy (Hartree): 0.137438
Internal energy at 0 K (Hartree): -414.172517
Internal energy at 298.15 K (Hartree): -414.164243
Enthalpy at 298.15 K (Hartree): -414.163298
Free energy at 298.15 K (Hartree): -414.205711
Heat capacity at 298.15 K (cal/mol K): 30.851
Atomization energy at 0 K (kcal/mol): -1632.169106761
Atomization energy at 298.15 K (kcal/mol): -1642.085631488
Atomization enthalpy at 298.15 K (kcal/mol): -1651.567919987
Atomization free energy at 298.15 K (kcal/mol): -1516.1383000981