Molecule SMILES: c1c(nc(o1)C#N)C=O
Rotational constants A, B, C (GHz): 4.78791, 1.00396, 0.82993
Dipole moment mu (Debye): 5.1613
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): -0.0829
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1237.3039
Zero-point vibrational energy (Hartree): 0.066156
Internal energy at 0 K (Hartree): -451.583619
Internal energy at 298.15 K (Hartree): -451.576453
Enthalpy at 298.15 K (Hartree): -451.575509
Free energy at 298.15 K (Hartree): -451.615897
Heat capacity at 298.15 K (cal/mol K): 24.907
Atomization energy at 0 K (kcal/mol): -1287.8574284971
Atomization energy at 298.15 K (kcal/mol): -1293.137916732
Atomization enthalpy at 298.15 K (kcal/mol): -1299.06285671
Atomization free energy at 298.15 K (kcal/mol): -1211.4688754001