Molecule SMILES: CC1(C)CC(O)C(=O)O1
Rotational constants A, B, C (GHz): 2.69166, 1.30841, 1.11685
Dipole moment mu (Debye): 3.595
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1170.3292
Zero-point vibrational energy (Hartree): 0.157954
Internal energy at 0 K (Hartree): -460.22145
Internal energy at 298.15 K (Hartree): -460.212411
Enthalpy at 298.15 K (Hartree): -460.211466
Free energy at 298.15 K (Hartree): -460.254833
Heat capacity at 298.15 K (cal/mol K): 34.426
Atomization energy at 0 K (kcal/mol): -1847.6067516591
Atomization energy at 298.15 K (kcal/mol): -1858.820964998
Atomization enthalpy at 298.15 K (kcal/mol): -1869.4892455071
Atomization free energy at 298.15 K (kcal/mol): -1718.7879390851