Molecule SMILES: CC1=CC=NNC1=N
Rotational constants A, B, C (GHz): 3.38136, 2.26776, 1.36868
Dipole moment mu (Debye): 1.3586
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 863.4343
Zero-point vibrational energy (Hartree): 0.121371
Internal energy at 0 K (Hartree): -358.865519
Internal energy at 298.15 K (Hartree): -358.858604
Enthalpy at 298.15 K (Hartree): -358.85766
Free energy at 298.15 K (Hartree): -358.896454
Heat capacity at 298.15 K (cal/mol K): 26.425
Atomization energy at 0 K (kcal/mol): -1492.319940985
Atomization energy at 298.15 K (kcal/mol): -1501.3121449551
Atomization enthalpy at 298.15 K (kcal/mol): -1509.609696462
Atomization free energy at 298.15 K (kcal/mol): -1390.9922977011