Molecule SMILES: CC(=O)COC1CCC1
Rotational constants A, B, C (GHz): 4.55587, 0.72153, 0.65799
Dipole moment mu (Debye): 2.835
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1731.1791
Zero-point vibrational energy (Hartree): 0.179938
Internal energy at 0 K (Hartree): -424.227982
Internal energy at 298.15 K (Hartree): -424.217959
Enthalpy at 298.15 K (Hartree): -424.217015
Free energy at 298.15 K (Hartree): -424.265142
Heat capacity at 298.15 K (cal/mol K): 35.373
Atomization energy at 0 K (kcal/mol): -1988.0388732961
Atomization energy at 298.15 K (kcal/mol): -2000.4133507761
Atomization enthalpy at 298.15 K (kcal/mol): -2012.268250804
Atomization free energy at 298.15 K (kcal/mol): -1848.475224115