Molecule SMILES: CCCOC1CCCO1
Rotational constants A, B, C (GHz): 4.42086, 0.72523, 0.68654
Dipole moment mu (Debye): 0.5839
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3467
Electronic spatial extent r2 (Bohr^2): 1771.7013
Zero-point vibrational energy (Hartree): 0.206079
Internal energy at 0 K (Hartree): -425.442284
Internal energy at 298.15 K (Hartree): -425.432382
Enthalpy at 298.15 K (Hartree): -425.431438
Free energy at 298.15 K (Hartree): -425.478665
Heat capacity at 298.15 K (cal/mol K): 35.45
Atomization energy at 0 K (kcal/mol): -2122.1726871
Atomization energy at 298.15 K (kcal/mol): -2136.4001986571
Atomization enthalpy at 298.15 K (kcal/mol): -2149.441090695
Atomization free energy at 298.15 K (kcal/mol): -1968.749246636