Molecule SMILES: Cn1c(cnn1)NC=N
Rotational constants A, B, C (GHz): 3.23166, 1.30023, 0.9327
Dipole moment mu (Debye): 6.9825
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1197.4077
Zero-point vibrational energy (Hartree): 0.125763
Internal energy at 0 K (Hartree): -430.243267
Internal energy at 298.15 K (Hartree): -430.234739
Enthalpy at 298.15 K (Hartree): -430.233795
Free energy at 298.15 K (Hartree): -430.277008
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -1527.961197167
Atomization energy at 298.15 K (kcal/mol): -1536.829154355
Atomization enthalpy at 298.15 K (kcal/mol): -1545.719074358
Atomization free energy at 298.15 K (kcal/mol): -1418.651011894