Molecule SMILES: CC(=O)CC1=CCOC1
Rotational constants A, B, C (GHz): 3.3609, 0.98376, 0.87516
Dipole moment mu (Debye): 3.586
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1375.4757
Zero-point vibrational energy (Hartree): 0.15763
Internal energy at 0 K (Hartree): -423.049506
Internal energy at 298.15 K (Hartree): -423.040109
Enthalpy at 298.15 K (Hartree): -423.039165
Free energy at 298.15 K (Hartree): -423.085524
Heat capacity at 298.15 K (cal/mol K): 32.88
Atomization energy at 0 K (kcal/mol): -1876.3861969261
Atomization energy at 298.15 K (kcal/mol): -1887.3763895521
Atomization enthalpy at 298.15 K (kcal/mol): -1898.04529757
Atomization free energy at 298.15 K (kcal/mol): -1749.4768942391