Molecule SMILES: CC(=O)Oc1cc[nH]c1
Rotational constants A, B, C (GHz): 4.92871, 1.00498, 0.83911
Dipole moment mu (Debye): 3.1058
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1322.837
Zero-point vibrational energy (Hartree): 0.124169
Internal energy at 0 K (Hartree): -437.951043
Internal energy at 298.15 K (Hartree): -437.942482
Enthalpy at 298.15 K (Hartree): -437.941538
Free energy at 298.15 K (Hartree): -437.98594
Heat capacity at 298.15 K (cal/mol K): 30.695
Atomization energy at 0 K (kcal/mol): -1666.3382268291
Atomization energy at 298.15 K (kcal/mol): -1675.186731238
Atomization enthalpy at 298.15 K (kcal/mol): -1684.076651241
Atomization free energy at 298.15 K (kcal/mol): -1558.4738222921