Molecule SMILES: CC(O)COC1CCC1
Rotational constants A, B, C (GHz): 4.62965, 0.69368, 0.62939
Dipole moment mu (Debye): 2.1883
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1841.9705
Zero-point vibrational energy (Hartree): 0.204584
Internal energy at 0 K (Hartree): -425.412969
Internal energy at 298.15 K (Hartree): -425.40285
Enthalpy at 298.15 K (Hartree): -425.401906
Free energy at 298.15 K (Hartree): -425.449033
Heat capacity at 298.15 K (cal/mol K): 37.215
Atomization energy at 0 K (kcal/mol): -2103.777260765
Atomization energy at 298.15 K (kcal/mol): -2117.8686028691
Atomization enthalpy at 298.15 K (kcal/mol): -2130.909494907
Atomization free energy at 298.15 K (kcal/mol): -1950.154899948