Molecule SMILES: CC(O)C1CC(O1)C=O
Rotational constants A, B, C (GHz): 4.34717, 0.86377, 0.83235
Dipole moment mu (Debye): 1.4092
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1425.9846
Zero-point vibrational energy (Hartree): 0.15668
Internal energy at 0 K (Hartree): -460.153348
Internal energy at 298.15 K (Hartree): -460.143801
Enthalpy at 298.15 K (Hartree): -460.142857
Free energy at 298.15 K (Hartree): -460.188801
Heat capacity at 298.15 K (cal/mol K): 34.137
Atomization energy at 0 K (kcal/mol): -1804.8721337411
Atomization energy at 298.15 K (kcal/mol): -1815.7675725081
Atomization enthalpy at 298.15 K (kcal/mol): -1826.436480526
Atomization free energy at 298.15 K (kcal/mol): -1677.3522647971