Molecule SMILES: c1conc1C(=O)C#N
Rotational constants A, B, C (GHz): 3.7615, 1.24193, 0.93366
Dipole moment mu (Debye): 5.272
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.3043
LUMO energy (Hartree): -0.1149
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1114.1525
Zero-point vibrational energy (Hartree): 0.066062
Internal energy at 0 K (Hartree): -451.548204
Internal energy at 298.15 K (Hartree): -451.54104
Enthalpy at 298.15 K (Hartree): -451.540096
Free energy at 298.15 K (Hartree): -451.580701
Heat capacity at 298.15 K (cal/mol K): 24.912
Atomization energy at 0 K (kcal/mol): -1265.634197262
Atomization energy at 298.15 K (kcal/mol): -1270.9159405151
Atomization enthalpy at 298.15 K (kcal/mol): -1276.840880493
Atomization free energy at 298.15 K (kcal/mol): -1189.383068636