Molecule SMILES: Cc1nc(no1)C#N
Rotational constants A, B, C (GHz): 7.27184, 1.35795, 1.15248
Dipole moment mu (Debye): 5.226
Isotropic polarizability alpha (Bohr^3): 59.12
HOMO energy (Hartree): -0.309
LUMO energy (Hartree): -0.0724
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 948.8364
Zero-point vibrational energy (Hartree): 0.072426
Internal energy at 0 K (Hartree): -393.596886
Internal energy at 298.15 K (Hartree): -393.590061
Enthalpy at 298.15 K (Hartree): -393.589117
Free energy at 298.15 K (Hartree): -393.628518
Heat capacity at 298.15 K (cal/mol K): 23.273
Atomization energy at 0 K (kcal/mol): -1187.759702853
Atomization energy at 298.15 K (kcal/mol): -1193.253544148
Atomization enthalpy at 298.15 K (kcal/mol): -1199.179111635
Atomization free energy at 298.15 K (kcal/mol): -1113.355333214