Molecule SMILES: CC(CO)C1=COC=C1
Rotational constants A, B, C (GHz): 3.78203, 0.94969, 0.81439
Dipole moment mu (Debye): 1.3894
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1402.9051
Zero-point vibrational energy (Hartree): 0.159189
Internal energy at 0 K (Hartree): -423.049558
Internal energy at 298.15 K (Hartree): -423.040497
Enthalpy at 298.15 K (Hartree): -423.039553
Free energy at 298.15 K (Hartree): -423.083986
Heat capacity at 298.15 K (cal/mol K): 33.327
Atomization energy at 0 K (kcal/mol): -1876.4188273941
Atomization energy at 298.15 K (kcal/mol): -1887.6198630441
Atomization enthalpy at 298.15 K (kcal/mol): -1898.288771062
Atomization free energy at 298.15 K (kcal/mol): -1748.511785397