Molecule SMILES: C1CC2(C1)COCC=C2
Rotational constants A, B, C (GHz): 3.43729, 1.27938, 1.12914
Dipole moment mu (Debye): 1.1249
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1167.9721
Zero-point vibrational energy (Hartree): 0.184502
Internal energy at 0 K (Hartree): -387.084358
Internal energy at 298.15 K (Hartree): -387.076417
Enthalpy at 298.15 K (Hartree): -387.075473
Free energy at 298.15 K (Hartree): -387.116743
Heat capacity at 298.15 K (cal/mol K): 31.637
Atomization energy at 0 K (kcal/mol): -2034.5893734431
Atomization energy at 298.15 K (kcal/mol): -2048.2709521701
Atomization enthalpy at 298.15 K (kcal/mol): -2060.125852198
Atomization free energy at 298.15 K (kcal/mol): -1892.285392459