Molecule SMILES: CC(CO)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.16456, 1.22867, 1.05828
Dipole moment mu (Debye): 1.0663
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1242.9548
Zero-point vibrational energy (Hartree): 0.155879
Internal energy at 0 K (Hartree): -460.14406
Internal energy at 298.15 K (Hartree): -460.134007
Enthalpy at 298.15 K (Hartree): -460.133063
Free energy at 298.15 K (Hartree): -460.179146
Heat capacity at 298.15 K (cal/mol K): 35.773
Atomization energy at 0 K (kcal/mol): -1799.0438301491
Atomization energy at 298.15 K (kcal/mol): -1809.6217493621
Atomization enthalpy at 298.15 K (kcal/mol): -1820.29065738
Atomization free energy at 298.15 K (kcal/mol): -1671.293665402