Molecule SMILES: CCOCCCCCO
Rotational constants A, B, C (GHz): 9.8817, 0.36141, 0.35403
Dipole moment mu (Debye): 2.2199
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 3074.3055
Zero-point vibrational energy (Hartree): 0.226357
Internal energy at 0 K (Hartree): -426.621437
Internal energy at 298.15 K (Hartree): -426.609405
Enthalpy at 298.15 K (Hartree): -426.608461
Free energy at 298.15 K (Hartree): -426.660436
Heat capacity at 298.15 K (cal/mol K): 41.072
Atomization energy at 0 K (kcal/mol): -2234.2501870631
Atomization energy at 298.15 K (kcal/mol): -2248.9182099381
Atomization enthalpy at 298.15 K (kcal/mol): -2263.145093986
Atomization free energy at 298.15 K (kcal/mol): -2069.0986033891