Molecule SMILES: c1c2c([nH]n1)CN=C2N
Rotational constants A, B, C (GHz): 3.40944, 1.59595, 1.09539
Dipole moment mu (Debye): 0.8662
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1026.9596
Zero-point vibrational energy (Hartree): 0.117558
Internal energy at 0 K (Hartree): -413.017363
Internal energy at 298.15 K (Hartree): -413.010541
Enthalpy at 298.15 K (Hartree): -413.009597
Free energy at 298.15 K (Hartree): -413.048349
Heat capacity at 298.15 K (cal/mol K): 27.064
Atomization energy at 0 K (kcal/mol): -1535.151195289
Atomization energy at 298.15 K (kcal/mol): -1544.201757596
Atomization enthalpy at 298.15 K (kcal/mol): -1552.498681594
Atomization free energy at 298.15 K (kcal/mol): -1431.105810526