Molecule SMILES: CCCC1(O)C2COC12
Rotational constants A, B, C (GHz): 2.71744, 1.10538, 0.9146
Dipole moment mu (Debye): 0.5996
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1371.4373
Zero-point vibrational energy (Hartree): 0.180974
Internal energy at 0 K (Hartree): -424.176563
Internal energy at 298.15 K (Hartree): -424.167161
Enthalpy at 298.15 K (Hartree): -424.166216
Free energy at 298.15 K (Hartree): -424.21107
Heat capacity at 298.15 K (cal/mol K): 35.394
Atomization energy at 0 K (kcal/mol): -1955.7729880251
Atomization energy at 298.15 K (kcal/mol): -1968.5371485941
Atomization enthalpy at 298.15 K (kcal/mol): -1980.3914211131
Atomization free energy at 298.15 K (kcal/mol): -1814.544557467