Molecule SMILES: Cc1c(con1)C#N
Rotational constants A, B, C (GHz): 3.55749, 1.92493, 1.25882
Dipole moment mu (Debye): 1.3157
Isotropic polarizability alpha (Bohr^3): 62.26
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 877.9955
Zero-point vibrational energy (Hartree): 0.084386
Internal energy at 0 K (Hartree): -377.539077
Internal energy at 298.15 K (Hartree): -377.532196
Enthalpy at 298.15 K (Hartree): -377.531252
Free energy at 298.15 K (Hartree): -377.57048
Heat capacity at 298.15 K (cal/mol K): 24.313
Atomization energy at 0 K (kcal/mol): -1300.088206416
Atomization energy at 298.15 K (kcal/mol): -1306.43608746
Atomization enthalpy at 298.15 K (kcal/mol): -1312.954650952
Atomization free energy at 298.15 K (kcal/mol): -1219.162763249