Molecule SMILES: CC(=O)C1COC11CC1
Rotational constants A, B, C (GHz): 2.70363, 1.37152, 1.01801
Dipole moment mu (Debye): 2.548
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1203.5344
Zero-point vibrational energy (Hartree): 0.156745
Internal energy at 0 K (Hartree): -423.006948
Internal energy at 298.15 K (Hartree): -422.997776
Enthalpy at 298.15 K (Hartree): -422.996832
Free energy at 298.15 K (Hartree): -423.04198
Heat capacity at 298.15 K (cal/mol K): 33.385
Atomization energy at 0 K (kcal/mol): -1849.6806689041
Atomization energy at 298.15 K (kcal/mol): -1860.8120510551
Atomization enthalpy at 298.15 K (kcal/mol): -1871.480959073
Atomization free energy at 298.15 K (kcal/mol): -1722.152642343