Molecule SMILES: CC1(O)CC1(O)CO
Rotational constants A, B, C (GHz): 3.38643, 1.54613, 1.29459
Dipole moment mu (Debye): 1.2892
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 996.4667
Zero-point vibrational energy (Hartree): 0.150523
Internal energy at 0 K (Hartree): -422.052499
Internal energy at 298.15 K (Hartree): -422.043161
Enthalpy at 298.15 K (Hartree): -422.042217
Free energy at 298.15 K (Hartree): -422.08567
Heat capacity at 298.15 K (cal/mol K): 34.875
Atomization energy at 0 K (kcal/mol): -1645.4365295481
Atomization energy at 298.15 K (kcal/mol): -1655.5739374431
Atomization enthalpy at 298.15 K (kcal/mol): -1665.650476965
Atomization free energy at 298.15 K (kcal/mol): -1525.611803471