Molecule SMILES: c1c2c(n[nH]1)CN=C2N
Rotational constants A, B, C (GHz): 3.41627, 1.60664, 1.10126
Dipole moment mu (Debye): 4.0888
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1023.6575
Zero-point vibrational energy (Hartree): 0.117353
Internal energy at 0 K (Hartree): -413.01887
Internal energy at 298.15 K (Hartree): -413.012055
Enthalpy at 298.15 K (Hartree): -413.01111
Free energy at 298.15 K (Hartree): -413.049804
Heat capacity at 298.15 K (cal/mol K): 27.212
Atomization energy at 0 K (kcal/mol): -1536.096851352
Atomization energy at 298.15 K (kcal/mol): -1545.151806222
Atomization enthalpy at 298.15 K (kcal/mol): -1553.448102711
Atomization free energy at 298.15 K (kcal/mol): -1432.018836121