Molecule SMILES: c1c(c[nH]c1O)NC=O
Rotational constants A, B, C (GHz): 5.61434, 0.91776, 0.78882
Dipole moment mu (Debye): 3.9975
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1342.9227
Zero-point vibrational energy (Hartree): 0.113461
Internal energy at 0 K (Hartree): -453.999615
Internal energy at 298.15 K (Hartree): -453.991228
Enthalpy at 298.15 K (Hartree): -453.990284
Free energy at 298.15 K (Hartree): -454.032723
Heat capacity at 298.15 K (cal/mol K): 31.042
Atomization energy at 0 K (kcal/mol): -1548.2134226331
Atomization energy at 298.15 K (kcal/mol): -1556.281933355
Atomization enthalpy at 298.15 K (kcal/mol): -1564.578857353
Atomization free energy at 298.15 K (kcal/mol): -1445.603778462