Molecule SMILES: CC1C(O)C(O)C1C=O
Rotational constants A, B, C (GHz): 2.60416, 1.34991, 1.12218
Dipole moment mu (Debye): 4.4758
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1137.9742
Zero-point vibrational energy (Hartree): 0.157037
Internal energy at 0 K (Hartree): -460.152774
Internal energy at 298.15 K (Hartree): -460.143266
Enthalpy at 298.15 K (Hartree): -460.142322
Free energy at 298.15 K (Hartree): -460.187169
Heat capacity at 298.15 K (cal/mol K): 34.939
Atomization energy at 0 K (kcal/mol): -1804.5119435751
Atomization energy at 298.15 K (kcal/mol): -1815.431855193
Atomization enthalpy at 298.15 K (kcal/mol): -1826.100763211
Atomization free energy at 298.15 K (kcal/mol): -1676.328170109