Molecule SMILES: CC1CC(C)(O)C(=O)O1
Rotational constants A, B, C (GHz): 2.38699, 1.5475, 1.25117
Dipole moment mu (Debye): 3.1112
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1095.3078
Zero-point vibrational energy (Hartree): 0.158257
Internal energy at 0 K (Hartree): -460.221432
Internal energy at 298.15 K (Hartree): -460.212377
Enthalpy at 298.15 K (Hartree): -460.211433
Free energy at 298.15 K (Hartree): -460.254806
Heat capacity at 298.15 K (cal/mol K): 34.366
Atomization energy at 0 K (kcal/mol): -1847.5954564971
Atomization energy at 298.15 K (kcal/mol): -1858.799629692
Atomization enthalpy at 298.15 K (kcal/mol): -1869.4685377101
Atomization free energy at 298.15 K (kcal/mol): -1718.770996342