Molecule SMILES: CCCC1OCCCO1
Rotational constants A, B, C (GHz): 4.05738, 0.84275, 0.73621
Dipole moment mu (Debye): 1.6082
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3501
Electronic spatial extent r2 (Bohr^2): 1633.2598
Zero-point vibrational energy (Hartree): 0.206525
Internal energy at 0 K (Hartree): -425.444483
Internal energy at 298.15 K (Hartree): -425.435103
Enthalpy at 298.15 K (Hartree): -425.434159
Free energy at 298.15 K (Hartree): -425.479141
Heat capacity at 298.15 K (cal/mol K): 35.208
Atomization energy at 0 K (kcal/mol): -2123.5525793911
Atomization energy at 298.15 K (kcal/mol): -2138.1076506461
Atomization enthalpy at 298.15 K (kcal/mol): -2151.1485426841
Atomization free energy at 298.15 K (kcal/mol): -1969.0479409201