Molecule SMILES: CC1CC(=O)C(C)C1O
Rotational constants A, B, C (GHz): 2.43889, 1.42782, 1.04751
Dipole moment mu (Debye): 2.8687
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1216.4551
Zero-point vibrational energy (Hartree): 0.181315
Internal energy at 0 K (Hartree): -424.269322
Internal energy at 298.15 K (Hartree): -424.259743
Enthalpy at 298.15 K (Hartree): -424.258799
Free energy at 298.15 K (Hartree): -424.303401
Heat capacity at 298.15 K (cal/mol K): 36.202
Atomization energy at 0 K (kcal/mol): -2013.9800953561
Atomization energy at 298.15 K (kcal/mol): -2026.6331868321
Atomization enthalpy at 298.15 K (kcal/mol): -2038.4880868601
Atomization free energy at 298.15 K (kcal/mol): -1872.483090946