Molecule SMILES: CCCCCOCCO
Rotational constants A, B, C (GHz): 6.113, 0.41854, 0.40381
Dipole moment mu (Debye): 2.2881
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.343
Electronic spatial extent r2 (Bohr^2): 2769.9781
Zero-point vibrational energy (Hartree): 0.226936
Internal energy at 0 K (Hartree): -426.624507
Internal energy at 298.15 K (Hartree): -426.612795
Enthalpy at 298.15 K (Hartree): -426.611851
Free energy at 298.15 K (Hartree): -426.663273
Heat capacity at 298.15 K (cal/mol K): 40.61
Atomization energy at 0 K (kcal/mol): -2236.1766396931
Atomization energy at 298.15 K (kcal/mol): -2251.0454654481
Atomization enthalpy at 298.15 K (kcal/mol): -2265.272349496
Atomization free energy at 298.15 K (kcal/mol): -2070.8788464221