Molecule SMILES: c1c(nc([nH]1)O)NC=O
Rotational constants A, B, C (GHz): 5.65986, 0.96119, 0.82166
Dipole moment mu (Debye): 2.7319
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1283.2903
Zero-point vibrational energy (Hartree): 0.102799
Internal energy at 0 K (Hartree): -470.074764
Internal energy at 298.15 K (Hartree): -470.066941
Enthalpy at 298.15 K (Hartree): -470.065997
Free energy at 298.15 K (Hartree): -470.10732
Heat capacity at 298.15 K (cal/mol K): 29.051
Atomization energy at 0 K (kcal/mol): -1446.76592513
Atomization energy at 298.15 K (kcal/mol): -1454.299170675
Atomization enthalpy at 298.15 K (kcal/mol): -1462.003098668
Atomization free energy at 298.15 K (kcal/mol): -1350.187269958