Molecule SMILES: c1nc([nH]n1)CNC=O
Rotational constants A, B, C (GHz): 3.8523, 1.18467, 0.96668
Dipole moment mu (Debye): 4.069
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1159.2068
Zero-point vibrational energy (Hartree): 0.115991
Internal energy at 0 K (Hartree): -450.179558
Internal energy at 298.15 K (Hartree): -450.171858
Enthalpy at 298.15 K (Hartree): -450.170914
Free energy at 298.15 K (Hartree): -450.212464
Heat capacity at 298.15 K (cal/mol K): 27.475
Atomization energy at 0 K (kcal/mol): -1500.254164781
Atomization energy at 298.15 K (kcal/mol): -1508.753146677
Atomization enthalpy at 298.15 K (kcal/mol): -1517.050070675
Atomization free energy at 298.15 K (kcal/mol): -1397.157573626