Molecule SMILES: CCCC1OCC2OC12
Rotational constants A, B, C (GHz): 3.96527, 0.9166, 0.82586
Dipole moment mu (Debye): 2.0172
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1475.3367
Zero-point vibrational energy (Hartree): 0.182379
Internal energy at 0 K (Hartree): -424.216736
Internal energy at 298.15 K (Hartree): -424.207844
Enthalpy at 298.15 K (Hartree): -424.2069
Free energy at 298.15 K (Hartree): -424.250913
Heat capacity at 298.15 K (cal/mol K): 33.094
Atomization energy at 0 K (kcal/mol): -1980.9819070821
Atomization energy at 298.15 K (kcal/mol): -1994.0660972411
Atomization enthalpy at 298.15 K (kcal/mol): -2005.9209972691
Atomization free energy at 298.15 K (kcal/mol): -1839.5463985541