Molecule SMILES: CC1OCC(O)C(C)=C1
Rotational constants A, B, C (GHz): 2.34044, 1.4167, 1.05761
Dipole moment mu (Debye): 1.7482
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1233.7327
Zero-point vibrational energy (Hartree): 0.182056
Internal energy at 0 K (Hartree): -424.241947
Internal energy at 298.15 K (Hartree): -424.232635
Enthalpy at 298.15 K (Hartree): -424.231691
Free energy at 298.15 K (Hartree): -424.275656
Heat capacity at 298.15 K (cal/mol K): 35.559
Atomization energy at 0 K (kcal/mol): -1996.802036481
Atomization energy at 298.15 K (kcal/mol): -2009.6226728601
Atomization enthalpy at 298.15 K (kcal/mol): -2021.477572888
Atomization free energy at 298.15 K (kcal/mol): -1855.0728537411