Molecule SMILES: O=C1COCC11CCO1
Rotational constants A, B, C (GHz): 2.78048, 1.58303, 1.22103
Dipole moment mu (Debye): 2.0692
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1036.3383
Zero-point vibrational energy (Hartree): 0.13595
Internal energy at 0 K (Hartree): -458.954205
Internal energy at 298.15 K (Hartree): -458.946302
Enthalpy at 298.15 K (Hartree): -458.945358
Free energy at 298.15 K (Hartree): -458.987378
Heat capacity at 298.15 K (cal/mol K): 29.035
Atomization energy at 0 K (kcal/mol): -1680.2507288681
Atomization energy at 298.15 K (kcal/mol): -1690.400686943
Atomization enthalpy at 298.15 K (kcal/mol): -1699.883602951
Atomization free energy at 298.15 K (kcal/mol): -1564.671101176