Molecule SMILES: c1c(oc(=O)[nH]1)N
Rotational constants A, B, C (GHz): 6.90575, 2.29329, 1.72565
Dipole moment mu (Debye): 5.1829
Isotropic polarizability alpha (Bohr^3): 48.82
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 659.6148
Zero-point vibrational energy (Hartree): 0.07952
Internal energy at 0 K (Hartree): -376.620836
Internal energy at 298.15 K (Hartree): -376.614507
Enthalpy at 298.15 K (Hartree): -376.613563
Free energy at 298.15 K (Hartree): -376.65086
Heat capacity at 298.15 K (cal/mol K): 22.864
Atomization energy at 0 K (kcal/mol): -1118.564912932
Atomization energy at 298.15 K (kcal/mol): -1124.369371182
Atomization enthalpy at 298.15 K (kcal/mol): -1130.295566178
Atomization free energy at 298.15 K (kcal/mol): -1045.645229587