Molecule SMILES: CC(O)CCC1COC1
Rotational constants A, B, C (GHz): 4.39557, 0.62589, 0.5736
Dipole moment mu (Debye): 2.5008
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1958.7248
Zero-point vibrational energy (Hartree): 0.204382
Internal energy at 0 K (Hartree): -425.406415
Internal energy at 298.15 K (Hartree): -425.395998
Enthalpy at 298.15 K (Hartree): -425.395054
Free energy at 298.15 K (Hartree): -425.443245
Heat capacity at 298.15 K (cal/mol K): 37.303
Atomization energy at 0 K (kcal/mol): -2099.6645667791
Atomization energy at 298.15 K (kcal/mol): -2113.5689112011
Atomization enthalpy at 298.15 K (kcal/mol): -2126.609803239
Atomization free energy at 298.15 K (kcal/mol): -1946.522877856