Molecule SMILES: c1nc(no1)CC#N
Rotational constants A, B, C (GHz): 6.11484, 1.32274, 1.20508
Dipole moment mu (Debye): 3.5567
Isotropic polarizability alpha (Bohr^3): 55.27
HOMO energy (Hartree): -0.3172
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 927.7537
Zero-point vibrational energy (Hartree): 0.073488
Internal energy at 0 K (Hartree): -393.590734
Internal energy at 298.15 K (Hartree): -393.584289
Enthalpy at 298.15 K (Hartree): -393.583344
Free energy at 298.15 K (Hartree): -393.622398
Heat capacity at 298.15 K (cal/mol K): 22.083
Atomization energy at 0 K (kcal/mol): -1183.899267485
Atomization energy at 298.15 K (kcal/mol): -1189.6315622
Atomization enthalpy at 298.15 K (kcal/mol): -1195.556502178
Atomization free energy at 298.15 K (kcal/mol): -1109.514978134