Molecule SMILES: NC1=CC(=NN1)C1CN1
Rotational constants A, B, C (GHz): 5.74034, 0.94056, 0.85882
Dipole moment mu (Debye): 4.8888
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1332.1946
Zero-point vibrational energy (Hartree): 0.139056
Internal energy at 0 K (Hartree): -414.178118
Internal energy at 298.15 K (Hartree): -414.169863
Enthalpy at 298.15 K (Hartree): -414.168919
Free energy at 298.15 K (Hartree): -414.21141
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1635.68378467
Atomization energy at 298.15 K (kcal/mol): -1645.612232068
Atomization enthalpy at 298.15 K (kcal/mol): -1655.095148076
Atomization free energy at 298.15 K (kcal/mol): -1519.714473889