Molecule SMILES: CC(=O)c1c(non1)O
Rotational constants A, B, C (GHz): 2.79954, 1.51904, 0.99072
Dipole moment mu (Debye): 0.1632
Isotropic polarizability alpha (Bohr^3): 61.83
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1096.081
Zero-point vibrational energy (Hartree): 0.087615
Internal energy at 0 K (Hartree): -489.858761
Internal energy at 298.15 K (Hartree): -489.850749
Enthalpy at 298.15 K (Hartree): -489.849804
Free energy at 298.15 K (Hartree): -489.892166
Heat capacity at 298.15 K (cal/mol K): 28.289
Atomization energy at 0 K (kcal/mol): -1323.4930370981
Atomization energy at 298.15 K (kcal/mol): -1330.019130698
Atomization enthalpy at 298.15 K (kcal/mol): -1337.1294351771
Atomization free energy at 298.15 K (kcal/mol): -1234.1847012