Molecule SMILES: CC1C(O)CC1(O)C=O
Rotational constants A, B, C (GHz): 2.49343, 1.30226, 1.21441
Dipole moment mu (Debye): 3.1165
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1132.6866
Zero-point vibrational energy (Hartree): 0.15651
Internal energy at 0 K (Hartree): -460.159334
Internal energy at 298.15 K (Hartree): -460.149805
Enthalpy at 298.15 K (Hartree): -460.148861
Free energy at 298.15 K (Hartree): -460.193482
Heat capacity at 298.15 K (cal/mol K): 35.518
Atomization energy at 0 K (kcal/mol): -1808.6284026151
Atomization energy at 298.15 K (kcal/mol): -1819.5351365441
Atomization enthalpy at 298.15 K (kcal/mol): -1830.2040445621
Atomization free energy at 298.15 K (kcal/mol): -1680.2896344261