Molecule SMILES: COC(C=O)C(C)C=O
Rotational constants A, B, C (GHz): 2.04622, 1.40071, 0.88878
Dipole moment mu (Debye): 3.817
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1310.4465
Zero-point vibrational energy (Hartree): 0.154259
Internal energy at 0 K (Hartree): -460.165547
Internal energy at 298.15 K (Hartree): -460.154877
Enthalpy at 298.15 K (Hartree): -460.153933
Free energy at 298.15 K (Hartree): -460.201901
Heat capacity at 298.15 K (cal/mol K): 36.301
Atomization energy at 0 K (kcal/mol): -1812.5271160321
Atomization energy at 298.15 K (kcal/mol): -1822.717862192
Atomization enthalpy at 298.15 K (kcal/mol): -1833.38677021
Atomization free energy at 298.15 K (kcal/mol): -1685.5726326971