Molecule SMILES: CC1CC=C2C(O)CC12
Rotational constants A, B, C (GHz): 2.84842, 1.32974, 1.12017
Dipole moment mu (Debye): 1.4404
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1181.9934
Zero-point vibrational energy (Hartree): 0.183221
Internal energy at 0 K (Hartree): -387.073202
Internal energy at 298.15 K (Hartree): -387.064668
Enthalpy at 298.15 K (Hartree): -387.063724
Free energy at 298.15 K (Hartree): -387.106142
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -2027.588883039
Atomization energy at 298.15 K (kcal/mol): -2040.8983489291
Atomization enthalpy at 298.15 K (kcal/mol): -2052.753248957
Atomization free energy at 298.15 K (kcal/mol): -1885.6331695501