Molecule SMILES: C1C2N1CC1=C2NN=C1
Rotational constants A, B, C (GHz): 4.12817, 1.54579, 1.22665
Dipole moment mu (Debye): 1.7805
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 976.6393
Zero-point vibrational energy (Hartree): 0.129173
Internal energy at 0 K (Hartree): -396.913763
Internal energy at 298.15 K (Hartree): -396.907452
Enthalpy at 298.15 K (Hartree): -396.906508
Free energy at 298.15 K (Hartree): -396.944307
Heat capacity at 298.15 K (cal/mol K): 25.655
Atomization energy at 0 K (kcal/mol): -1618.7454342331
Atomization energy at 298.15 K (kcal/mol): -1629.005833892
Atomization enthalpy at 298.15 K (kcal/mol): -1637.895753895
Atomization free energy at 298.15 K (kcal/mol): -1508.045316525