Molecule SMILES: CC(CO)C1OC1CO
Rotational constants A, B, C (GHz): 2.79455, 0.83717, 0.72224
Dipole moment mu (Debye): 2.2565
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1610.7712
Zero-point vibrational energy (Hartree): 0.180144
Internal energy at 0 K (Hartree): -461.329463
Internal energy at 298.15 K (Hartree): -461.318856
Enthalpy at 298.15 K (Hartree): -461.317912
Free energy at 298.15 K (Hartree): -461.366179
Heat capacity at 298.15 K (cal/mol K): 37.736
Atomization energy at 0 K (kcal/mol): -1915.0432613621
Atomization energy at 298.15 K (kcal/mol): -1927.0506460771
Atomization enthalpy at 298.15 K (kcal/mol): -1938.905546105
Atomization free energy at 298.15 K (kcal/mol): -1774.9449745131