Molecule SMILES: CC1C=C(C)C2C(O)C12
Rotational constants A, B, C (GHz): 2.31256, 1.55201, 1.25349
Dipole moment mu (Debye): 1.6887
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1134.7207
Zero-point vibrational energy (Hartree): 0.182599
Internal energy at 0 K (Hartree): -387.092235
Internal energy at 298.15 K (Hartree): -387.083405
Enthalpy at 298.15 K (Hartree): -387.082461
Free energy at 298.15 K (Hartree): -387.125069
Heat capacity at 298.15 K (cal/mol K): 34.831
Atomization energy at 0 K (kcal/mol): -2039.5322618361
Atomization energy at 298.15 K (kcal/mol): -2052.6559850621
Atomization enthalpy at 298.15 K (kcal/mol): -2064.51088509
Atomization free energy at 298.15 K (kcal/mol): -1897.5100323931