Molecule SMILES: CC12C(O)C1(O)CC2=O
Rotational constants A, B, C (GHz): 2.4569, 1.49802, 1.20877
Dipole moment mu (Debye): 3.7604
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1069.7242
Zero-point vibrational energy (Hartree): 0.13333
Internal energy at 0 K (Hartree): -458.945552
Internal energy at 298.15 K (Hartree): -458.936553
Enthalpy at 298.15 K (Hartree): -458.935609
Free energy at 298.15 K (Hartree): -458.97886
Heat capacity at 298.15 K (cal/mol K): 33.764
Atomization energy at 0 K (kcal/mol): -1674.8208934911
Atomization energy at 298.15 K (kcal/mol): -1684.2831017021
Atomization enthalpy at 298.15 K (kcal/mol): -1693.7660177101
Atomization free energy at 298.15 K (kcal/mol): -1559.325979514