Molecule SMILES: c1nc(nnn1)CC#N
Rotational constants A, B, C (GHz): 4.72385, 1.1, 0.93726
Dipole moment mu (Debye): 2.175
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.1124
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1144.9723
Zero-point vibrational energy (Hartree): 0.077929
Internal energy at 0 K (Hartree): -427.831112
Internal energy at 298.15 K (Hartree): -427.823744
Enthalpy at 298.15 K (Hartree): -427.8228
Free energy at 298.15 K (Hartree): -427.865032
Heat capacity at 298.15 K (cal/mol K): 25.25
Atomization energy at 0 K (kcal/mol): -1270.0154651
Atomization energy at 298.15 K (kcal/mol): -1276.057121752
Atomization enthalpy at 298.15 K (kcal/mol): -1282.575057735
Atomization free energy at 298.15 K (kcal/mol): -1187.559527482