Molecule SMILES: COCC1=CC(=O)NC1
Rotational constants A, B, C (GHz): 4.35053, 0.83122, 0.70716
Dipole moment mu (Debye): 5.5403
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1563.6221
Zero-point vibrational energy (Hartree): 0.147052
Internal energy at 0 K (Hartree): -439.1208
Internal energy at 298.15 K (Hartree): -439.111447
Enthalpy at 298.15 K (Hartree): -439.110503
Free energy at 298.15 K (Hartree): -439.1566
Heat capacity at 298.15 K (cal/mol K): 32.344
Atomization energy at 0 K (kcal/mol): -1772.519652228
Atomization energy at 298.15 K (kcal/mol): -1782.6482749971
Atomization enthalpy at 298.15 K (kcal/mol): -1792.72418701
Atomization free energy at 298.15 K (kcal/mol): -1651.8509265461