Molecule SMILES: CC(COC)(C=O)C=O
Rotational constants A, B, C (GHz): 1.94827, 1.22995, 0.9534
Dipole moment mu (Debye): 2.1193
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1330.2764
Zero-point vibrational energy (Hartree): 0.154249
Internal energy at 0 K (Hartree): -460.167834
Internal energy at 298.15 K (Hartree): -460.157043
Enthalpy at 298.15 K (Hartree): -460.156099
Free energy at 298.15 K (Hartree): -460.204663
Heat capacity at 298.15 K (cal/mol K): 36.456
Atomization energy at 0 K (kcal/mol): -1813.9622291151
Atomization energy at 298.15 K (kcal/mol): -1824.077046686
Atomization enthalpy at 298.15 K (kcal/mol): -1834.745954704
Atomization free energy at 298.15 K (kcal/mol): -1687.3058125551