Molecule SMILES: Cc1cc(no1)NC=N
Rotational constants A, B, C (GHz): 3.92965, 1.05828, 0.8381
Dipole moment mu (Debye): 1.792
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1326.8905
Zero-point vibrational energy (Hartree): 0.125172
Internal energy at 0 K (Hartree): -434.076118
Internal energy at 298.15 K (Hartree): -434.067687
Enthalpy at 298.15 K (Hartree): -434.066743
Free energy at 298.15 K (Hartree): -434.109805
Heat capacity at 298.15 K (cal/mol K): 30.391
Atomization energy at 0 K (kcal/mol): -1583.948805165
Atomization energy at 298.15 K (kcal/mol): -1592.878258235
Atomization enthalpy at 298.15 K (kcal/mol): -1601.768178238
Atomization free energy at 298.15 K (kcal/mol): -1474.964924572