Molecule SMILES: CC1=CC(O)C(C)(O)C1
Rotational constants A, B, C (GHz): 2.40069, 1.34759, 1.07466
Dipole moment mu (Debye): 1.2754
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1235.5173
Zero-point vibrational energy (Hartree): 0.180933
Internal energy at 0 K (Hartree): -424.250261
Internal energy at 298.15 K (Hartree): -424.240526
Enthalpy at 298.15 K (Hartree): -424.239582
Free energy at 298.15 K (Hartree): -424.284567
Heat capacity at 298.15 K (cal/mol K): 37.178
Atomization energy at 0 K (kcal/mol): -2002.0191463071
Atomization energy at 298.15 K (kcal/mol): -2014.574346379
Atomization enthalpy at 298.15 K (kcal/mol): -2026.429246407
Atomization free energy at 298.15 K (kcal/mol): -1860.66458644