Molecule SMILES: CC1=NNC=C(N)C1=N
Rotational constants A, B, C (GHz): 2.42771, 1.77674, 1.03459
Dipole moment mu (Debye): 4.8047
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.1848
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1117.2772
Zero-point vibrational energy (Hartree): 0.138221
Internal energy at 0 K (Hartree): -414.202342
Internal energy at 298.15 K (Hartree): -414.193986
Enthalpy at 298.15 K (Hartree): -414.193042
Free energy at 298.15 K (Hartree): -414.234836
Heat capacity at 298.15 K (cal/mol K): 32.414
Atomization energy at 0 K (kcal/mol): -1650.884562686
Atomization energy at 298.15 K (kcal/mol): -1660.749631675
Atomization enthalpy at 298.15 K (kcal/mol): -1670.232547683
Atomization free energy at 298.15 K (kcal/mol): -1534.414499723