Molecule SMILES: OC12COC(C1)C=CC2
Rotational constants A, B, C (GHz): 2.52631, 1.88731, 1.46046
Dipole moment mu (Debye): 1.9187
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 956.9141
Zero-point vibrational energy (Hartree): 0.161555
Internal energy at 0 K (Hartree): -423.038027
Internal energy at 298.15 K (Hartree): -423.030696
Enthalpy at 298.15 K (Hartree): -423.029752
Free energy at 298.15 K (Hartree): -423.069246
Heat capacity at 298.15 K (cal/mol K): 30.349
Atomization energy at 0 K (kcal/mol): -1869.1830211151
Atomization energy at 298.15 K (kcal/mol): -1881.469647335
Atomization enthalpy at 298.15 K (kcal/mol): -1892.138555353
Atomization free energy at 298.15 K (kcal/mol): -1739.2623027371