Molecule SMILES: CC12COC(O1)C=CC2
Rotational constants A, B, C (GHz): 2.55756, 1.95837, 1.49894
Dipole moment mu (Debye): 1.8615
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 952.8844
Zero-point vibrational energy (Hartree): 0.161041
Internal energy at 0 K (Hartree): -423.04401
Internal energy at 298.15 K (Hartree): -423.036658
Enthalpy at 298.15 K (Hartree): -423.035714
Free energy at 298.15 K (Hartree): -423.075299
Heat capacity at 298.15 K (cal/mol K): 30.035
Atomization energy at 0 K (kcal/mol): -1872.9374074621
Atomization energy at 298.15 K (kcal/mol): -1885.210855993
Atomization enthalpy at 298.15 K (kcal/mol): -1895.879764011
Atomization free energy at 298.15 K (kcal/mol): -1743.060614714