Molecule SMILES: CC12COC(C=C1)C=C2
Rotational constants A, B, C (GHz): 2.76534, 1.74506, 1.71791
Dipole moment mu (Debye): 1.3843
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 931.0592
Zero-point vibrational energy (Hartree): 0.160704
Internal energy at 0 K (Hartree): -385.890369
Internal energy at 298.15 K (Hartree): -385.883128
Enthalpy at 298.15 K (Hartree): -385.882184
Free energy at 298.15 K (Hartree): -385.921243
Heat capacity at 298.15 K (cal/mol K): 30.589
Atomization energy at 0 K (kcal/mol): -1913.2021499561
Atomization energy at 298.15 K (kcal/mol): -1925.545879495
Atomization enthalpy at 298.15 K (kcal/mol): -1936.214787513
Atomization free energy at 298.15 K (kcal/mol): -1783.320964645