Molecule SMILES: CC(=O)CC1COC1
Rotational constants A, B, C (GHz): 5.24399, 1.10313, 0.98564
Dipole moment mu (Debye): 3.4138
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1197.634
Zero-point vibrational energy (Hartree): 0.151845
Internal energy at 0 K (Hartree): -384.9396
Internal energy at 298.15 K (Hartree): -384.930761
Enthalpy at 298.15 K (Hartree): -384.929816
Free energy at 298.15 K (Hartree): -384.974755
Heat capacity at 298.15 K (cal/mol K): 30.187
Atomization energy at 0 K (kcal/mol): -1711.26724372
Atomization energy at 298.15 K (kcal/mol): -1721.718406115
Atomization enthalpy at 298.15 K (kcal/mol): -1731.794318128
Atomization free energy at 298.15 K (kcal/mol): -1592.943519171