Molecule SMILES: c1c([nH]cn1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.7548, 1.23445, 0.92902
Dipole moment mu (Debye): 4.4265
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.1016
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1128.7731
Zero-point vibrational energy (Hartree): 0.079742
Internal energy at 0 K (Hartree): -431.729173
Internal energy at 298.15 K (Hartree): -431.721939
Enthalpy at 298.15 K (Hartree): -431.720995
Free energy at 298.15 K (Hartree): -431.761558
Heat capacity at 298.15 K (cal/mol K): 25.543
Atomization energy at 0 K (kcal/mol): -1366.922934988
Atomization energy at 298.15 K (kcal/mol): -1373.049305355
Atomization enthalpy at 298.15 K (kcal/mol): -1379.567241338
Atomization free energy at 298.15 K (kcal/mol): -1283.863961221