Molecule SMILES: CC1=CC(=NN1)C1CN1
Rotational constants A, B, C (GHz): 5.66968, 0.93216, 0.85344
Dipole moment mu (Debye): 4.0658
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1375.5827
Zero-point vibrational energy (Hartree): 0.149919
Internal energy at 0 K (Hartree): -398.132858
Internal energy at 298.15 K (Hartree): -398.124366
Enthalpy at 298.15 K (Hartree): -398.123421
Free energy at 298.15 K (Hartree): -398.167092
Heat capacity at 298.15 K (cal/mol K): 30.857
Atomization energy at 0 K (kcal/mol): -1755.886898674
Atomization energy at 298.15 K (kcal/mol): -1766.555806692
Atomization enthalpy at 298.15 K (kcal/mol): -1776.631091196
Atomization free energy at 298.15 K (kcal/mol): -1634.1313274041