Molecule SMILES: Cc1c(nn[nH]1)C(=N)N
Rotational constants A, B, C (GHz): 2.65842, 1.56831, 0.99383
Dipole moment mu (Debye): 1.5659
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1135.0232
Zero-point vibrational energy (Hartree): 0.126205
Internal energy at 0 K (Hartree): -430.271336
Internal energy at 298.15 K (Hartree): -430.262833
Enthalpy at 298.15 K (Hartree): -430.261889
Free energy at 298.15 K (Hartree): -430.304942
Heat capacity at 298.15 K (cal/mol K): 31.162
Atomization energy at 0 K (kcal/mol): -1545.574747288
Atomization energy at 298.15 K (kcal/mol): -1554.458392201
Atomization enthalpy at 298.15 K (kcal/mol): -1563.348312204
Atomization free energy at 298.15 K (kcal/mol): -1436.1798483