Molecule SMILES: CC1CC2C(O)CC=C12
Rotational constants A, B, C (GHz): 2.83139, 1.34911, 1.15866
Dipole moment mu (Debye): 1.4997
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1169.0632
Zero-point vibrational energy (Hartree): 0.183205
Internal energy at 0 K (Hartree): -387.076851
Internal energy at 298.15 K (Hartree): -387.06839
Enthalpy at 298.15 K (Hartree): -387.067446
Free energy at 298.15 K (Hartree): -387.109646
Heat capacity at 298.15 K (cal/mol K): 33.574
Atomization energy at 0 K (kcal/mol): -2029.87866338
Atomization energy at 298.15 K (kcal/mol): -2043.2339374271
Atomization enthalpy at 298.15 K (kcal/mol): -2055.088837455
Atomization free energy at 298.15 K (kcal/mol): -1887.8319610861