Molecule SMILES: c1cc(=O)onc1C#N
Rotational constants A, B, C (GHz): 5.71594, 1.06629, 0.89865
Dipole moment mu (Debye): 3.6797
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2963
LUMO energy (Hartree): -0.1218
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1149.1184
Zero-point vibrational energy (Hartree): 0.065923
Internal energy at 0 K (Hartree): -451.55198
Internal energy at 298.15 K (Hartree): -451.545012
Enthalpy at 298.15 K (Hartree): -451.544067
Free energy at 298.15 K (Hartree): -451.583808
Heat capacity at 298.15 K (cal/mol K): 25.233
Atomization energy at 0 K (kcal/mol): -1268.0036712461
Atomization energy at 298.15 K (kcal/mol): -1273.4084062631
Atomization enthalpy at 298.15 K (kcal/mol): -1279.332718732
Atomization free energy at 298.15 K (kcal/mol): -1191.332739099