Molecule SMILES: CCCOCCCOC
Rotational constants A, B, C (GHz): 11.10534, 0.37806, 0.37156
Dipole moment mu (Debye): 1.8239
Isotropic polarizability alpha (Bohr^3): 88.95
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 3002.6403
Zero-point vibrational energy (Hartree): 0.225968
Internal energy at 0 K (Hartree): -426.613418
Internal energy at 298.15 K (Hartree): -426.60138
Enthalpy at 298.15 K (Hartree): -426.600436
Free energy at 298.15 K (Hartree): -426.652527
Heat capacity at 298.15 K (cal/mol K): 40.577
Atomization energy at 0 K (kcal/mol): -2229.2181923921
Atomization energy at 298.15 K (kcal/mol): -2243.882450213
Atomization enthalpy at 298.15 K (kcal/mol): -2258.109334261
Atomization free energy at 298.15 K (kcal/mol): -2064.135634708