Molecule SMILES: OCC12OC3CCC1C23
Rotational constants A, B, C (GHz): 3.44265, 1.3121, 1.25365
Dipole moment mu (Debye): 2.1488
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1083.4976
Zero-point vibrational energy (Hartree): 0.160654
Internal energy at 0 K (Hartree): -422.99196
Internal energy at 298.15 K (Hartree): -422.984235
Enthalpy at 298.15 K (Hartree): -422.983291
Free energy at 298.15 K (Hartree): -423.024435
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -1840.2755640121
Atomization energy at 298.15 K (kcal/mol): -1852.314951686
Atomization enthalpy at 298.15 K (kcal/mol): -1862.983859704
Atomization free energy at 298.15 K (kcal/mol): -1711.142996938