Molecule SMILES: c1c2c([nH]n1)CN=CN2
Rotational constants A, B, C (GHz): 3.8421, 1.60253, 1.14097
Dipole moment mu (Debye): 0.8388
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 989.4241
Zero-point vibrational energy (Hartree): 0.117796
Internal energy at 0 K (Hartree): -413.015198
Internal energy at 298.15 K (Hartree): -413.008445
Enthalpy at 298.15 K (Hartree): -413.0075
Free energy at 298.15 K (Hartree): -413.046432
Heat capacity at 298.15 K (cal/mol K): 26.179
Atomization energy at 0 K (kcal/mol): -1533.792638304
Atomization energy at 298.15 K (kcal/mol): -1542.886498732
Atomization enthalpy at 298.15 K (kcal/mol): -1551.182795221
Atomization free energy at 298.15 K (kcal/mol): -1429.902875773