Molecule SMILES: C1OC2COCCC2=C1
Rotational constants A, B, C (GHz): 3.16138, 1.51662, 1.14988
Dipole moment mu (Debye): 2.0307
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1083.4455
Zero-point vibrational energy (Hartree): 0.161692
Internal energy at 0 K (Hartree): -423.02809
Internal energy at 298.15 K (Hartree): -423.020507
Enthalpy at 298.15 K (Hartree): -423.019563
Free energy at 298.15 K (Hartree): -423.060907
Heat capacity at 298.15 K (cal/mol K): 29.04
Atomization energy at 0 K (kcal/mol): -1862.9474641821
Atomization energy at 298.15 K (kcal/mol): -1875.075958134
Atomization enthalpy at 298.15 K (kcal/mol): -1885.744866152
Atomization free energy at 298.15 K (kcal/mol): -1734.029505186