Molecule SMILES: c1c(c(c[nH]1)N)CC#N
Rotational constants A, B, C (GHz): 3.08995, 1.24572, 0.97865
Dipole moment mu (Debye): 4.622
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1177.2802
Zero-point vibrational energy (Hartree): 0.126233
Internal energy at 0 K (Hartree): -396.975577
Internal energy at 298.15 K (Hartree): -396.96706
Enthalpy at 298.15 K (Hartree): -396.966116
Free energy at 298.15 K (Hartree): -397.009014
Heat capacity at 298.15 K (cal/mol K): 31.67
Atomization energy at 0 K (kcal/mol): -1657.534275559
Atomization energy at 298.15 K (kcal/mol): -1666.410390364
Atomization enthalpy at 298.15 K (kcal/mol): -1675.300310367
Atomization free energy at 298.15 K (kcal/mol): -1548.649541388