Molecule SMILES: Cc1cc(n[nH]1)CC#N
Rotational constants A, B, C (GHz): 3.9908, 0.95331, 0.81052
Dipole moment mu (Debye): 5.2611
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1380.8348
Zero-point vibrational energy (Hartree): 0.125505
Internal energy at 0 K (Hartree): -396.977561
Internal energy at 298.15 K (Hartree): -396.968897
Enthalpy at 298.15 K (Hartree): -396.967953
Free energy at 298.15 K (Hartree): -397.012577
Heat capacity at 298.15 K (cal/mol K): 30.412
Atomization energy at 0 K (kcal/mol): -1658.779253415
Atomization energy at 298.15 K (kcal/mol): -1667.5631243971
Atomization enthalpy at 298.15 K (kcal/mol): -1676.4530444
Atomization free energy at 298.15 K (kcal/mol): -1550.8853559551