Molecule SMILES: CC(=O)Oc1ccoc1
Rotational constants A, B, C (GHz): 5.01747, 1.00306, 0.84029
Dipole moment mu (Debye): 1.5266
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1301.864
Zero-point vibrational energy (Hartree): 0.111684
Internal energy at 0 K (Hartree): -457.817048
Internal energy at 298.15 K (Hartree): -457.808786
Enthalpy at 298.15 K (Hartree): -457.807842
Free energy at 298.15 K (Hartree): -457.85196
Heat capacity at 298.15 K (cal/mol K): 29.137
Atomization energy at 0 K (kcal/mol): -1594.5260968691
Atomization energy at 298.15 K (kcal/mol): -1602.673673725
Atomization enthalpy at 298.15 K (kcal/mol): -1610.970597723
Atomization free energy at 298.15 K (kcal/mol): -1493.4086691