Molecule SMILES: CCCC1OCC1O
Rotational constants A, B, C (GHz): 3.81019, 1.15149, 0.97448
Dipole moment mu (Debye): 2.292
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1260.2939
Zero-point vibrational energy (Hartree): 0.175728
Internal energy at 0 K (Hartree): -386.121889
Internal energy at 298.15 K (Hartree): -386.112635
Enthalpy at 298.15 K (Hartree): -386.111691
Free energy at 298.15 K (Hartree): -386.156582
Heat capacity at 298.15 K (cal/mol K): 32.771
Atomization energy at 0 K (kcal/mol): -1825.3126119071
Atomization energy at 298.15 K (kcal/mol): -1837.2804635551
Atomization enthalpy at 298.15 K (kcal/mol): -1848.542995087
Atomization free energy at 298.15 K (kcal/mol): -1693.3280164281