Molecule SMILES: CCC(O)COC1CC1
Rotational constants A, B, C (GHz): 2.65186, 0.87633, 0.76514
Dipole moment mu (Debye): 0.4118
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1615.1365
Zero-point vibrational energy (Hartree): 0.203385
Internal energy at 0 K (Hartree): -425.399834
Internal energy at 298.15 K (Hartree): -425.389204
Enthalpy at 298.15 K (Hartree): -425.38826
Free energy at 298.15 K (Hartree): -425.436523
Heat capacity at 298.15 K (cal/mol K): 38.732
Atomization energy at 0 K (kcal/mol): -2095.5349300501
Atomization energy at 298.15 K (kcal/mol): -2109.305615055
Atomization enthalpy at 298.15 K (kcal/mol): -2122.346507093
Atomization free energy at 298.15 K (kcal/mol): -1942.304762358