Molecule SMILES: CCOCCCCO
Rotational constants A, B, C (GHz): 11.80664, 0.51941, 0.50695
Dipole moment mu (Debye): 0.4688
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 2186.0127
Zero-point vibrational energy (Hartree): 0.197962
Internal energy at 0 K (Hartree): -387.333126
Internal energy at 298.15 K (Hartree): -387.322446
Enthalpy at 298.15 K (Hartree): -387.321501
Free energy at 298.15 K (Hartree): -387.369893
Heat capacity at 298.15 K (cal/mol K): 36.215
Atomization energy at 0 K (kcal/mol): -1957.5231106261
Atomization energy at 298.15 K (kcal/mol): -1970.373239928
Atomization enthalpy at 298.15 K (kcal/mol): -1982.821135961
Atomization free energy at 298.15 K (kcal/mol): -1813.469007041