Molecule SMILES: CCCCC(O)COC
Rotational constants A, B, C (GHz): 2.97184, 0.59688, 0.51765
Dipole moment mu (Debye): 1.779
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 2236.4748
Zero-point vibrational energy (Hartree): 0.225926
Internal energy at 0 K (Hartree): -426.622292
Internal energy at 298.15 K (Hartree): -426.610334
Enthalpy at 298.15 K (Hartree): -426.60939
Free energy at 298.15 K (Hartree): -426.660709
Heat capacity at 298.15 K (cal/mol K): 41.713
Atomization energy at 0 K (kcal/mol): -2234.7867072581
Atomization energy at 298.15 K (kcal/mol): -2249.5011657991
Atomization enthalpy at 298.15 K (kcal/mol): -2263.7280498471
Atomization free energy at 298.15 K (kcal/mol): -2069.2699133461