Molecule SMILES: c1nc(c(o1)C#N)C=O
Rotational constants A, B, C (GHz): 2.3833, 1.58908, 0.9534
Dipole moment mu (Debye): 3.0425
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.1036
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1091.4877
Zero-point vibrational energy (Hartree): 0.066428
Internal energy at 0 K (Hartree): -451.587395
Internal energy at 298.15 K (Hartree): -451.580239
Enthalpy at 298.15 K (Hartree): -451.579295
Free energy at 298.15 K (Hartree): -451.619683
Heat capacity at 298.15 K (cal/mol K): 24.807
Atomization energy at 0 K (kcal/mol): -1290.2269024811
Atomization energy at 298.15 K (kcal/mol): -1295.513665806
Atomization enthalpy at 298.15 K (kcal/mol): -1301.438605784
Atomization free energy at 298.15 K (kcal/mol): -1213.8446244741