Molecule SMILES: CCOCC1CCCC1
Rotational constants A, B, C (GHz): 4.55687, 0.67241, 0.61269
Dipole moment mu (Debye): 0.7998
Isotropic polarizability alpha (Bohr^3): 90.42
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1932.9732
Zero-point vibrational energy (Hartree): 0.229499
Internal energy at 0 K (Hartree): -389.507697
Internal energy at 298.15 K (Hartree): -389.497398
Enthalpy at 298.15 K (Hartree): -389.496454
Free energy at 298.15 K (Hartree): -389.544551
Heat capacity at 298.15 K (cal/mol K): 37.197
Atomization energy at 0 K (kcal/mol): -2299.5531661661
Atomization energy at 298.15 K (kcal/mol): -2315.309289647
Atomization enthalpy at 298.15 K (kcal/mol): -2329.536173695
Atomization free energy at 298.15 K (kcal/mol): -2133.311599359