Molecule SMILES: CC1OCC(CCO)=C1
Rotational constants A, B, C (GHz): 4.88618, 0.71926, 0.66562
Dipole moment mu (Debye): 1.5465
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1720.6769
Zero-point vibrational energy (Hartree): 0.18133
Internal energy at 0 K (Hartree): -424.230041
Internal energy at 298.15 K (Hartree): -424.220094
Enthalpy at 298.15 K (Hartree): -424.21915
Free energy at 298.15 K (Hartree): -424.265889
Heat capacity at 298.15 K (cal/mol K): 35.53
Atomization energy at 0 K (kcal/mol): -1989.3309143271
Atomization energy at 298.15 K (kcal/mol): -2001.7530824911
Atomization enthalpy at 298.15 K (kcal/mol): -2013.607982519
Atomization free energy at 298.15 K (kcal/mol): -1848.9439733381