Molecule SMILES: CC1OCCOCC1=O
Rotational constants A, B, C (GHz): 2.23697, 1.64459, 1.19604
Dipole moment mu (Debye): 2.5728
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1094.1738
Zero-point vibrational energy (Hartree): 0.159234
Internal energy at 0 K (Hartree): -460.167794
Internal energy at 298.15 K (Hartree): -460.159195
Enthalpy at 298.15 K (Hartree): -460.158251
Free energy at 298.15 K (Hartree): -460.201531
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -1813.9371287551
Atomization energy at 298.15 K (kcal/mol): -1825.4274460541
Atomization enthalpy at 298.15 K (kcal/mol): -1836.0963540721
Atomization free energy at 298.15 K (kcal/mol): -1685.340454367