Molecule SMILES: CC(O)C1=CC(=O)NC1
Rotational constants A, B, C (GHz): 3.57578, 1.01439, 0.83125
Dipole moment mu (Debye): 3.2344
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1359.1899
Zero-point vibrational energy (Hartree): 0.14749
Internal energy at 0 K (Hartree): -439.134942
Internal energy at 298.15 K (Hartree): -439.125856
Enthalpy at 298.15 K (Hartree): -439.124912
Free energy at 298.15 K (Hartree): -439.169305
Heat capacity at 298.15 K (cal/mol K): 33.339
Atomization energy at 0 K (kcal/mol): -1781.3938845061
Atomization energy at 298.15 K (kcal/mol): -1791.690052178
Atomization enthalpy at 298.15 K (kcal/mol): -1801.765964191
Atomization free energy at 298.15 K (kcal/mol): -1659.8234283911