Molecule SMILES: Cc1c(cno1)NC=O
Rotational constants A, B, C (GHz): 3.17178, 1.25275, 0.90322
Dipole moment mu (Debye): 5.5128
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1211.0312
Zero-point vibrational energy (Hartree): 0.112452
Internal energy at 0 K (Hartree): -453.967779
Internal energy at 298.15 K (Hartree): -453.959338
Enthalpy at 298.15 K (Hartree): -453.958394
Free energy at 298.15 K (Hartree): -454.002447
Heat capacity at 298.15 K (cal/mol K): 29.406
Atomization energy at 0 K (kcal/mol): -1528.2360461091
Atomization energy at 298.15 K (kcal/mol): -1536.270671345
Atomization enthalpy at 298.15 K (kcal/mol): -1544.567595343
Atomization free energy at 298.15 K (kcal/mol): -1426.605315978