Molecule SMILES: CC1(O)C2CC(O2)C1=O
Rotational constants A, B, C (GHz): 2.30204, 1.84054, 1.58046
Dipole moment mu (Debye): 1.4171
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 937.7523
Zero-point vibrational energy (Hartree): 0.135072
Internal energy at 0 K (Hartree): -458.950819
Internal energy at 298.15 K (Hartree): -458.942814
Enthalpy at 298.15 K (Hartree): -458.94187
Free energy at 298.15 K (Hartree): -458.982933
Heat capacity at 298.15 K (cal/mol K): 31.061
Atomization energy at 0 K (kcal/mol): -1678.1259833941
Atomization energy at 298.15 K (kcal/mol): -1688.211935551
Atomization enthalpy at 298.15 K (kcal/mol): -1697.694851559
Atomization free energy at 298.15 K (kcal/mol): -1561.8818236711