Molecule SMILES: CCCC1C2COC12
Rotational constants A, B, C (GHz): 4.79229, 1.09882, 1.05841
Dipole moment mu (Debye): 1.5794
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1218.3419
Zero-point vibrational energy (Hartree): 0.176997
Internal energy at 0 K (Hartree): -348.961888
Internal energy at 298.15 K (Hartree): -348.953638
Enthalpy at 298.15 K (Hartree): -348.952694
Free energy at 298.15 K (Hartree): -348.995284
Heat capacity at 298.15 K (cal/mol K): 30.55
Atomization energy at 0 K (kcal/mol): -1861.586397161
Atomization energy at 298.15 K (kcal/mol): -1874.1848953541
Atomization enthalpy at 298.15 K (kcal/mol): -1885.447426886
Atomization free energy at 298.15 K (kcal/mol): -1729.0439461811