Molecule SMILES: C1c2c(onn2)N=CN1
Rotational constants A, B, C (GHz): 3.82337, 1.69954, 1.18523
Dipole moment mu (Debye): 6.7458
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 933.3083
Zero-point vibrational energy (Hartree): 0.092722
Internal energy at 0 K (Hartree): -448.91751
Internal energy at 298.15 K (Hartree): -448.911144
Enthalpy at 298.15 K (Hartree): -448.9102
Free energy at 298.15 K (Hartree): -448.948471
Heat capacity at 298.15 K (cal/mol K): 24.099
Atomization energy at 0 K (kcal/mol): -1336.159306263
Atomization energy at 298.15 K (kcal/mol): -1343.718279677
Atomization enthalpy at 298.15 K (kcal/mol): -1350.829211665
Atomization free energy at 298.15 K (kcal/mol): -1245.213171875