Molecule SMILES: c1c(con1)NC=O
Rotational constants A, B, C (GHz): 5.97405, 1.45882, 1.1725
Dipole moment mu (Debye): 4.2847
Isotropic polarizability alpha (Bohr^3): 58.01
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 918.9683
Zero-point vibrational energy (Hartree): 0.08516
Internal energy at 0 K (Hartree): -414.669791
Internal energy at 298.15 K (Hartree): -414.663297
Enthalpy at 298.15 K (Hartree): -414.662353
Free energy at 298.15 K (Hartree): -414.700942
Heat capacity at 298.15 K (cal/mol K): 23.301
Atomization energy at 0 K (kcal/mol): -1245.436565079
Atomization energy at 298.15 K (kcal/mol): -1252.0266645971
Atomization enthalpy at 298.15 K (kcal/mol): -1258.545228089
Atomization free energy at 298.15 K (kcal/mol): -1164.096965972