Molecule SMILES: CCCOC1COC1C
Rotational constants A, B, C (GHz): 3.75227, 0.73247, 0.65653
Dipole moment mu (Debye): 2.2039
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1805.4571
Zero-point vibrational energy (Hartree): 0.203616
Internal energy at 0 K (Hartree): -425.407052
Internal energy at 298.15 K (Hartree): -425.396446
Enthalpy at 298.15 K (Hartree): -425.395502
Free energy at 298.15 K (Hartree): -425.444159
Heat capacity at 298.15 K (cal/mol K): 37.266
Atomization energy at 0 K (kcal/mol): -2100.0642900121
Atomization energy at 298.15 K (kcal/mol): -2113.8500352331
Atomization enthalpy at 298.15 K (kcal/mol): -2126.8909272711
Atomization free energy at 298.15 K (kcal/mol): -1947.096421082