Molecule SMILES: CC(=O)c1c(con1)N
Rotational constants A, B, C (GHz): 2.67544, 1.56472, 0.99478
Dipole moment mu (Debye): 1.8334
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1121.2471
Zero-point vibrational energy (Hartree): 0.112241
Internal energy at 0 K (Hartree): -453.958278
Internal energy at 298.15 K (Hartree): -453.949941
Enthalpy at 298.15 K (Hartree): -453.948996
Free energy at 298.15 K (Hartree): -453.991593
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1522.2740831001
Atomization energy at 298.15 K (kcal/mol): -1530.3739692721
Atomization enthalpy at 298.15 K (kcal/mol): -1538.6702657611
Atomization free energy at 298.15 K (kcal/mol): -1419.794333292