Molecule SMILES: C1COCOCCC1=O
Rotational constants A, B, C (GHz): 2.14476, 1.69635, 1.1896
Dipole moment mu (Debye): 1.7249
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1085.2352
Zero-point vibrational energy (Hartree): 0.160373
Internal energy at 0 K (Hartree): -460.172195
Internal energy at 298.15 K (Hartree): -460.164013
Enthalpy at 298.15 K (Hartree): -460.163069
Free energy at 298.15 K (Hartree): -460.204999
Heat capacity at 298.15 K (cal/mol K): 31.204
Atomization energy at 0 K (kcal/mol): -1816.6987958641
Atomization energy at 298.15 K (kcal/mol): -1828.4507844161
Atomization enthalpy at 298.15 K (kcal/mol): -1839.1196924341
Atomization free energy at 298.15 K (kcal/mol): -1687.516655579