Molecule SMILES: CC(O)CC1(O)CC1O
Rotational constants A, B, C (GHz): 2.43838, 1.1413, 0.93598
Dipole moment mu (Debye): 1.8777
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1345.8592
Zero-point vibrational energy (Hartree): 0.179926
Internal energy at 0 K (Hartree): -461.344366
Internal energy at 298.15 K (Hartree): -461.334249
Enthalpy at 298.15 K (Hartree): -461.333305
Free energy at 298.15 K (Hartree): -461.379096
Heat capacity at 298.15 K (cal/mol K): 38.623
Atomization energy at 0 K (kcal/mol): -1924.3950279891
Atomization energy at 298.15 K (kcal/mol): -1936.709892114
Atomization enthalpy at 298.15 K (kcal/mol): -1948.564792142
Atomization free energy at 298.15 K (kcal/mol): -1783.0505082661