Molecule SMILES: CCOCCC(O)CC
Rotational constants A, B, C (GHz): 5.79148, 0.4907, 0.46961
Dipole moment mu (Debye): 0.5171
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 2448.2693
Zero-point vibrational energy (Hartree): 0.225803
Internal energy at 0 K (Hartree): -426.628475
Internal energy at 298.15 K (Hartree): -426.616538
Enthalpy at 298.15 K (Hartree): -426.615594
Free energy at 298.15 K (Hartree): -426.666845
Heat capacity at 298.15 K (cal/mol K): 41.785
Atomization energy at 0 K (kcal/mol): -2238.6665954051
Atomization energy at 298.15 K (kcal/mol): -2253.394231635
Atomization enthalpy at 298.15 K (kcal/mol): -2267.621115683
Atomization free energy at 298.15 K (kcal/mol): -2073.1203085701