Molecule SMILES: c1c(c(on1)CC#N)N
Rotational constants A, B, C (GHz): 3.30351, 1.29457, 0.96369
Dipole moment mu (Debye): 0.9531
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1132.2386
Zero-point vibrational energy (Hartree): 0.10184
Internal energy at 0 K (Hartree): -432.86755
Internal energy at 298.15 K (Hartree): -432.859515
Enthalpy at 298.15 K (Hartree): -432.858571
Free energy at 298.15 K (Hartree): -432.900787
Heat capacity at 298.15 K (cal/mol K): 28.974
Atomization energy at 0 K (kcal/mol): -1453.413127967
Atomization energy at 298.15 K (kcal/mol): -1460.813969113
Atomization enthalpy at 298.15 K (kcal/mol): -1468.517897106
Atomization free energy at 298.15 K (kcal/mol): -1357.517830096