Molecule SMILES: c1c(c(=O)[nH]cn1)C#N
Rotational constants A, B, C (GHz): 3.07983, 1.53892, 1.02617
Dipole moment mu (Debye): 6.2637
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0901
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1038.2004
Zero-point vibrational energy (Hartree): 0.080671
Internal energy at 0 K (Hartree): -431.748153
Internal energy at 298.15 K (Hartree): -431.741281
Enthalpy at 298.15 K (Hartree): -431.740337
Free energy at 298.15 K (Hartree): -431.779779
Heat capacity at 298.15 K (cal/mol K): 25.142
Atomization energy at 0 K (kcal/mol): -1378.833055808
Atomization energy at 298.15 K (kcal/mol): -1385.1865844331
Atomization enthalpy at 298.15 K (kcal/mol): -1391.704520416
Atomization free energy at 298.15 K (kcal/mol): -1295.29780271