Molecule SMILES: c1c(onn1)CNC=O
Rotational constants A, B, C (GHz): 3.98453, 1.05555, 0.91237
Dipole moment mu (Debye): 4.0872
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1210.4063
Zero-point vibrational energy (Hartree): 0.100983
Internal energy at 0 K (Hartree): -470.002698
Internal energy at 298.15 K (Hartree): -469.994639
Enthalpy at 298.15 K (Hartree): -469.993695
Free energy at 298.15 K (Hartree): -470.037468
Heat capacity at 298.15 K (cal/mol K): 27.709
Atomization energy at 0 K (kcal/mol): -1401.543861536
Atomization energy at 298.15 K (kcal/mol): -1408.929014957
Atomization enthalpy at 298.15 K (kcal/mol): -1416.63294295
Atomization free energy at 298.15 K (kcal/mol): -1306.3545112901