Molecule SMILES: COCCCCCO
Rotational constants A, B, C (GHz): 12.52405, 0.49828, 0.48795
Dipole moment mu (Debye): 2.3339
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 2241.7114
Zero-point vibrational energy (Hartree): 0.198172
Internal energy at 0 K (Hartree): -387.327601
Internal energy at 298.15 K (Hartree): -387.316937
Enthalpy at 298.15 K (Hartree): -387.315993
Free energy at 298.15 K (Hartree): -387.364289
Heat capacity at 298.15 K (cal/mol K): 36.077
Atomization energy at 0 K (kcal/mol): -1954.0561234011
Atomization energy at 298.15 K (kcal/mol): -1966.916292847
Atomization enthalpy at 298.15 K (kcal/mol): -1979.364816389
Atomization free energy at 298.15 K (kcal/mol): -1809.9524466051