Molecule SMILES: C(CCCO)CCCO
Rotational constants A, B, C (GHz): 10.36576, 0.33712, 0.33118
Dipole moment mu (Debye): 2.676
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3416
Electronic spatial extent r2 (Bohr^2): 3197.5687
Zero-point vibrational energy (Hartree): 0.226953
Internal energy at 0 K (Hartree): -426.62325
Internal energy at 298.15 K (Hartree): -426.611217
Enthalpy at 298.15 K (Hartree): -426.610273
Free energy at 298.15 K (Hartree): -426.662064
Heat capacity at 298.15 K (cal/mol K): 41.446
Atomization energy at 0 K (kcal/mol): -2235.3878608801
Atomization energy at 298.15 K (kcal/mol): -2250.0552562461
Atomization enthalpy at 298.15 K (kcal/mol): -2264.282140294
Atomization free energy at 298.15 K (kcal/mol): -2070.1201880411