Molecule SMILES: CC1=CC(O)CC(=O)N1
Rotational constants A, B, C (GHz): 1.86943, 1.67676, 0.91574
Dipole moment mu (Debye): 3.6656
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1248.5194
Zero-point vibrational energy (Hartree): 0.147873
Internal energy at 0 K (Hartree): -439.140703
Internal energy at 298.15 K (Hartree): -439.13192
Enthalpy at 298.15 K (Hartree): -439.130975
Free energy at 298.15 K (Hartree): -439.174118
Heat capacity at 298.15 K (cal/mol K): 33.213
Atomization energy at 0 K (kcal/mol): -1785.0089638551
Atomization energy at 298.15 K (kcal/mol): -1795.495266754
Atomization enthalpy at 298.15 K (kcal/mol): -1805.570551258
Atomization free energy at 298.15 K (kcal/mol): -1662.8436292081