Molecule SMILES: CC(=O)C1=CCCOC1
Rotational constants A, B, C (GHz): 3.31067, 1.1422, 0.87962
Dipole moment mu (Debye): 1.947
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1313.5194
Zero-point vibrational energy (Hartree): 0.159068
Internal energy at 0 K (Hartree): -423.055508
Internal energy at 298.15 K (Hartree): -423.046762
Enthalpy at 298.15 K (Hartree): -423.045818
Free energy at 298.15 K (Hartree): -423.089377
Heat capacity at 298.15 K (cal/mol K): 32.378
Atomization energy at 0 K (kcal/mol): -1880.152505944
Atomization energy at 298.15 K (kcal/mol): -1891.5512069291
Atomization enthalpy at 298.15 K (kcal/mol): -1902.220114947
Atomization free energy at 298.15 K (kcal/mol): -1751.8946864161