Molecule SMILES: CCOCCCC1CO1
Rotational constants A, B, C (GHz): 7.20908, 0.45434, 0.44271
Dipole moment mu (Debye): 2.3706
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3403
Electronic spatial extent r2 (Bohr^2): 2507.6565
Zero-point vibrational energy (Hartree): 0.203412
Internal energy at 0 K (Hartree): -425.400105
Internal energy at 298.15 K (Hartree): -425.389283
Enthalpy at 298.15 K (Hartree): -425.388339
Free energy at 298.15 K (Hartree): -425.437818
Heat capacity at 298.15 K (cal/mol K): 37.41
Atomization energy at 0 K (kcal/mol): -2095.7049849891
Atomization energy at 298.15 K (kcal/mol): -2109.355188266
Atomization enthalpy at 298.15 K (kcal/mol): -2122.396080304
Atomization free energy at 298.15 K (kcal/mol): -1943.1173865131