Molecule SMILES: c1c2c(n[nH]1)CN=CN2
Rotational constants A, B, C (GHz): 3.81361, 1.62024, 1.14742
Dipole moment mu (Debye): 4.5325
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 986.2815
Zero-point vibrational energy (Hartree): 0.117394
Internal energy at 0 K (Hartree): -413.016198
Internal energy at 298.15 K (Hartree): -413.009357
Enthalpy at 298.15 K (Hartree): -413.008413
Free energy at 298.15 K (Hartree): -413.047483
Heat capacity at 298.15 K (cal/mol K): 26.606
Atomization energy at 0 K (kcal/mol): -1534.420147304
Atomization energy at 298.15 K (kcal/mol): -1543.4587869401
Atomization enthalpy at 298.15 K (kcal/mol): -1551.755710938
Atomization free energy at 298.15 K (kcal/mol): -1430.562387732