Molecule SMILES: CC1=CC(CO)C(=O)N1
Rotational constants A, B, C (GHz): 3.40925, 1.14616, 0.90258
Dipole moment mu (Debye): 4.9946
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1283.884
Zero-point vibrational energy (Hartree): 0.147917
Internal energy at 0 K (Hartree): -439.139262
Internal energy at 298.15 K (Hartree): -439.130504
Enthalpy at 298.15 K (Hartree): -439.12956
Free energy at 298.15 K (Hartree): -439.172663
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -1784.1047233861
Atomization energy at 298.15 K (kcal/mol): -1794.60671401
Atomization enthalpy at 298.15 K (kcal/mol): -1804.6826260231
Atomization free energy at 298.15 K (kcal/mol): -1661.930603613