Molecule SMILES: CC(=O)n1ccoc1=O
Rotational constants A, B, C (GHz): 2.91752, 1.61658, 1.04683
Dipole moment mu (Debye): 1.7574
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1053.2867
Zero-point vibrational energy (Hartree): 0.100622
Internal energy at 0 K (Hartree): -473.906989
Internal energy at 298.15 K (Hartree): -473.899241
Enthalpy at 298.15 K (Hartree): -473.898296
Free energy at 298.15 K (Hartree): -473.939637
Heat capacity at 298.15 K (cal/mol K): 28.191
Atomization energy at 0 K (kcal/mol): -1502.3607124941
Atomization energy at 298.15 K (kcal/mol): -1509.9416487231
Atomization enthalpy at 298.15 K (kcal/mol): -1517.644949207
Atomization free energy at 298.15 K (kcal/mol): -1406.199978316