Molecule SMILES: CC(C=O)C1OC1C=O
Rotational constants A, B, C (GHz): 2.15461, 1.34981, 1.11613
Dipole moment mu (Debye): 1.5391
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1168.987
Zero-point vibrational energy (Hartree): 0.131938
Internal energy at 0 K (Hartree): -458.955358
Internal energy at 298.15 K (Hartree): -458.945818
Enthalpy at 298.15 K (Hartree): -458.944874
Free energy at 298.15 K (Hartree): -458.991059
Heat capacity at 298.15 K (cal/mol K): 32.746
Atomization energy at 0 K (kcal/mol): -1680.9742467451
Atomization energy at 298.15 K (kcal/mol): -1690.096972587
Atomization enthalpy at 298.15 K (kcal/mol): -1699.5798885951
Atomization free energy at 298.15 K (kcal/mol): -1566.980961805