Molecule SMILES: CC1C(O)C1C(O)C=O
Rotational constants A, B, C (GHz): 2.65597, 1.13378, 0.91731
Dipole moment mu (Debye): 3.6078
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1303.7742
Zero-point vibrational energy (Hartree): 0.156392
Internal energy at 0 K (Hartree): -460.148776
Internal energy at 298.15 K (Hartree): -460.138819
Enthalpy at 298.15 K (Hartree): -460.137875
Free energy at 298.15 K (Hartree): -460.184277
Heat capacity at 298.15 K (cal/mol K): 35.816
Atomization energy at 0 K (kcal/mol): -1802.0031625931
Atomization energy at 298.15 K (kcal/mol): -1812.6413226701
Atomization enthalpy at 298.15 K (kcal/mol): -1823.3102306881
Atomization free energy at 298.15 K (kcal/mol): -1674.513414081