Molecule SMILES: c1nc(c(o1)C=O)C#N
Rotational constants A, B, C (GHz): 2.40266, 1.59744, 0.9595
Dipole moment mu (Debye): 2.9192
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.289
LUMO energy (Hartree): -0.1092
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1085.8556
Zero-point vibrational energy (Hartree): 0.066569
Internal energy at 0 K (Hartree): -451.591045
Internal energy at 298.15 K (Hartree): -451.583923
Enthalpy at 298.15 K (Hartree): -451.582979
Free energy at 298.15 K (Hartree): -451.623271
Heat capacity at 298.15 K (cal/mol K): 24.72
Atomization energy at 0 K (kcal/mol): -1292.5173103311
Atomization energy at 298.15 K (kcal/mol): -1297.825408962
Atomization enthalpy at 298.15 K (kcal/mol): -1303.75034894
Atomization free energy at 298.15 K (kcal/mol): -1216.096126766