Molecule SMILES: c1cc(cc(c1)N)C#N
Rotational constants A, B, C (GHz): 3.38108, 1.21066, 0.8921
Dipole moment mu (Debye): 5.605
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1220.656
Zero-point vibrational energy (Hartree): 0.115629
Internal energy at 0 K (Hartree): -379.758979
Internal energy at 298.15 K (Hartree): -379.751463
Enthalpy at 298.15 K (Hartree): -379.750519
Free energy at 298.15 K (Hartree): -379.790834
Heat capacity at 298.15 K (cal/mol K): 29.213
Atomization energy at 0 K (kcal/mol): -1670.563872435
Atomization energy at 298.15 K (kcal/mol): -1679.1801985141
Atomization enthalpy at 298.15 K (kcal/mol): -1687.477122512
Atomization free energy at 298.15 K (kcal/mol): -1567.6800068311