Molecule SMILES: CC1=CC(NC1)C#N
Rotational constants A, B, C (GHz): 4.24245, 1.40904, 1.23159
Dipole moment mu (Debye): 3.714
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1008.0386
Zero-point vibrational energy (Hartree): 0.13158
Internal energy at 0 K (Hartree): -342.802506
Internal energy at 298.15 K (Hartree): -342.794746
Enthalpy at 298.15 K (Hartree): -342.793802
Free energy at 298.15 K (Hartree): -342.834766
Heat capacity at 298.15 K (cal/mol K): 28.226
Atomization energy at 0 K (kcal/mol): -1601.382887712
Atomization energy at 298.15 K (kcal/mol): -1610.73402683
Atomization enthalpy at 298.15 K (kcal/mol): -1619.624574342
Atomization free energy at 298.15 K (kcal/mol): -1494.5093198861