Molecule SMILES: CC1CC(=O)C(C)(O)C1
Rotational constants A, B, C (GHz): 2.47685, 1.32032, 1.08621
Dipole moment mu (Debye): 2.6116
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1225.0547
Zero-point vibrational energy (Hartree): 0.180914
Internal energy at 0 K (Hartree): -424.271683
Internal energy at 298.15 K (Hartree): -424.262149
Enthalpy at 298.15 K (Hartree): -424.261205
Free energy at 298.15 K (Hartree): -424.305682
Heat capacity at 298.15 K (cal/mol K): 36.521
Atomization energy at 0 K (kcal/mol): -2015.4616441051
Atomization energy at 298.15 K (kcal/mol): -2028.1429734861
Atomization enthalpy at 298.15 K (kcal/mol): -2039.9978735141
Atomization free energy at 298.15 K (kcal/mol): -1873.914438975