Molecule SMILES: CC1=CC(O)C(=O)NC1
Rotational constants A, B, C (GHz): 2.8737, 1.32903, 0.94815
Dipole moment mu (Debye): 4.4407
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1225.2988
Zero-point vibrational energy (Hartree): 0.148337
Internal energy at 0 K (Hartree): -439.134723
Internal energy at 298.15 K (Hartree): -439.126096
Enthalpy at 298.15 K (Hartree): -439.125152
Free energy at 298.15 K (Hartree): -439.168107
Heat capacity at 298.15 K (cal/mol K): 32.503
Atomization energy at 0 K (kcal/mol): -1781.2564600351
Atomization energy at 298.15 K (kcal/mol): -1791.8406543381
Atomization enthalpy at 298.15 K (kcal/mol): -1801.9165663511
Atomization free energy at 298.15 K (kcal/mol): -1659.071672609