Molecule SMILES: CCOCCCCOC
Rotational constants A, B, C (GHz): 10.36523, 0.37334, 0.36613
Dipole moment mu (Debye): 0.128
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 3023.0028
Zero-point vibrational energy (Hartree): 0.225972
Internal energy at 0 K (Hartree): -426.614466
Internal energy at 298.15 K (Hartree): -426.602442
Enthalpy at 298.15 K (Hartree): -426.601498
Free energy at 298.15 K (Hartree): -426.65357
Heat capacity at 298.15 K (cal/mol K): 40.574
Atomization energy at 0 K (kcal/mol): -2229.8758218241
Atomization energy at 298.15 K (kcal/mol): -2244.548864771
Atomization enthalpy at 298.15 K (kcal/mol): -2258.775748819
Atomization free energy at 298.15 K (kcal/mol): -2064.790126595