Molecule SMILES: c1nc(no1)CCC=O
Rotational constants A, B, C (GHz): 6.50776, 0.6992, 0.66441
Dipole moment mu (Debye): 2.9422
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1585.196
Zero-point vibrational energy (Hartree): 0.112145
Internal energy at 0 K (Hartree): -453.955357
Internal energy at 298.15 K (Hartree): -453.947169
Enthalpy at 298.15 K (Hartree): -453.946225
Free energy at 298.15 K (Hartree): -453.990024
Heat capacity at 298.15 K (cal/mol K): 27.886
Atomization energy at 0 K (kcal/mol): -1520.441129311
Atomization energy at 298.15 K (kcal/mol): -1528.634514324
Atomization enthalpy at 298.15 K (kcal/mol): -1536.931438322
Atomization free energy at 298.15 K (kcal/mol): -1418.809771671