Molecule SMILES: Cc1ccn(n1)CC#N
Rotational constants A, B, C (GHz): 4.16886, 0.95206, 0.88609
Dipole moment mu (Debye): 3.541
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1330.8485
Zero-point vibrational energy (Hartree): 0.125155
Internal energy at 0 K (Hartree): -396.964286
Internal energy at 298.15 K (Hartree): -396.955762
Enthalpy at 298.15 K (Hartree): -396.954818
Free energy at 298.15 K (Hartree): -396.999176
Heat capacity at 298.15 K (cal/mol K): 29.984
Atomization energy at 0 K (kcal/mol): -1650.44907144
Atomization energy at 298.15 K (kcal/mol): -1659.320793682
Atomization enthalpy at 298.15 K (kcal/mol): -1668.210713685
Atomization free energy at 298.15 K (kcal/mol): -1542.476107846