Molecule SMILES: c1c(nc(o1)N)C=O
Rotational constants A, B, C (GHz): 7.30753, 1.31151, 1.11298
Dipole moment mu (Debye): 4.5524
Isotropic polarizability alpha (Bohr^3): 59.36
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 970.8693
Zero-point vibrational energy (Hartree): 0.084738
Internal energy at 0 K (Hartree): -414.704009
Internal energy at 298.15 K (Hartree): -414.697162
Enthalpy at 298.15 K (Hartree): -414.696217
Free energy at 298.15 K (Hartree): -414.735084
Heat capacity at 298.15 K (cal/mol K): 24.776
Atomization energy at 0 K (kcal/mol): -1266.908668041
Atomization energy at 298.15 K (kcal/mol): -1273.277256882
Atomization enthalpy at 298.15 K (kcal/mol): -1279.795192865
Atomization free energy at 298.15 K (kcal/mol): -1185.52137825