Molecule SMILES: CC1C(O)C(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.14377, 1.47592, 1.26696
Dipole moment mu (Debye): 1.895
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1114.588
Zero-point vibrational energy (Hartree): 0.155535
Internal energy at 0 K (Hartree): -460.164937
Internal energy at 298.15 K (Hartree): -460.154782
Enthalpy at 298.15 K (Hartree): -460.153838
Free energy at 298.15 K (Hartree): -460.199454
Heat capacity at 298.15 K (cal/mol K): 37.187
Atomization energy at 0 K (kcal/mol): -1812.1443355421
Atomization energy at 298.15 K (kcal/mol): -1822.658248837
Atomization enthalpy at 298.15 K (kcal/mol): -1833.327156855
Atomization free energy at 298.15 K (kcal/mol): -1684.037118174