Molecule SMILES: CC12C3COC1C=CC23
Rotational constants A, B, C (GHz): 2.34519, 2.00957, 1.72328
Dipole moment mu (Debye): 1.5923
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 924.3453
Zero-point vibrational energy (Hartree): 0.161643
Internal energy at 0 K (Hartree): -385.887975
Internal energy at 298.15 K (Hartree): -385.880875
Enthalpy at 298.15 K (Hartree): -385.879931
Free energy at 298.15 K (Hartree): -385.918989
Heat capacity at 298.15 K (cal/mol K): 29.288
Atomization energy at 0 K (kcal/mol): -1911.69989341
Atomization energy at 298.15 K (kcal/mol): -1924.1321017181
Atomization enthalpy at 298.15 K (kcal/mol): -1934.801009736
Atomization free energy at 298.15 K (kcal/mol): -1781.9065593591