Molecule SMILES: CC1(CO1)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.68685, 1.26329, 1.15495
Dipole moment mu (Debye): 2.6759
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1161.2671
Zero-point vibrational energy (Hartree): 0.156819
Internal energy at 0 K (Hartree): -460.116353
Internal energy at 298.15 K (Hartree): -460.107058
Enthalpy at 298.15 K (Hartree): -460.106114
Free energy at 298.15 K (Hartree): -460.150503
Heat capacity at 298.15 K (cal/mol K): 34.592
Atomization energy at 0 K (kcal/mol): -1781.6574382861
Atomization energy at 298.15 K (kcal/mol): -1792.711009321
Atomization enthalpy at 298.15 K (kcal/mol): -1803.379917339
Atomization free energy at 298.15 K (kcal/mol): -1653.319925115