Molecule SMILES: c1c(c(no1)CC#N)N
Rotational constants A, B, C (GHz): 3.17443, 1.28962, 0.99181
Dipole moment mu (Debye): 2.518
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1124.5062
Zero-point vibrational energy (Hartree): 0.101958
Internal energy at 0 K (Hartree): -432.868106
Internal energy at 298.15 K (Hartree): -432.860144
Enthalpy at 298.15 K (Hartree): -432.8592
Free energy at 298.15 K (Hartree): -432.901098
Heat capacity at 298.15 K (cal/mol K): 28.964
Atomization energy at 0 K (kcal/mol): -1453.762022971
Atomization energy at 298.15 K (kcal/mol): -1461.208672274
Atomization enthalpy at 298.15 K (kcal/mol): -1468.912600267
Atomization free energy at 298.15 K (kcal/mol): -1357.712985395