Molecule SMILES: CCCOCCOCC
Rotational constants A, B, C (GHz): 10.54159, 0.3921, 0.38439
Dipole moment mu (Debye): 0.076
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 2935.9559
Zero-point vibrational energy (Hartree): 0.22578
Internal energy at 0 K (Hartree): -426.618081
Internal energy at 298.15 K (Hartree): -426.606006
Enthalpy at 298.15 K (Hartree): -426.605062
Free energy at 298.15 K (Hartree): -426.657324
Heat capacity at 298.15 K (cal/mol K): 40.748
Atomization energy at 0 K (kcal/mol): -2232.1442668591
Atomization energy at 298.15 K (kcal/mol): -2246.785306847
Atomization enthalpy at 298.15 K (kcal/mol): -2261.012190895
Atomization free energy at 298.15 K (kcal/mol): -2067.145795381