Molecule SMILES: CCCC1OC11COC1
Rotational constants A, B, C (GHz): 4.75333, 0.73202, 0.68955
Dipole moment mu (Debye): 2.0411
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1706.6527
Zero-point vibrational energy (Hartree): 0.180801
Internal energy at 0 K (Hartree): -424.188444
Internal energy at 298.15 K (Hartree): -424.17888
Enthalpy at 298.15 K (Hartree): -424.177936
Free energy at 298.15 K (Hartree): -424.223815
Heat capacity at 298.15 K (cal/mol K): 34.47
Atomization energy at 0 K (kcal/mol): -1963.2284224541
Atomization energy at 298.15 K (kcal/mol): -1975.890926565
Atomization enthalpy at 298.15 K (kcal/mol): -1987.745826593
Atomization free energy at 298.15 K (kcal/mol): -1822.542159672