Molecule SMILES: CC(CCO)(C=O)C=O
Rotational constants A, B, C (GHz): 2.40088, 1.23762, 1.04192
Dipole moment mu (Debye): 1.9574
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1217.4954
Zero-point vibrational energy (Hartree): 0.155378
Internal energy at 0 K (Hartree): -460.177319
Internal energy at 298.15 K (Hartree): -460.166987
Enthalpy at 298.15 K (Hartree): -460.166043
Free energy at 298.15 K (Hartree): -460.212864
Heat capacity at 298.15 K (cal/mol K): 36.43
Atomization energy at 0 K (kcal/mol): -1819.9141519801
Atomization energy at 298.15 K (kcal/mol): -1830.316996182
Atomization enthalpy at 298.15 K (kcal/mol): -1840.9859042001
Atomization free energy at 298.15 K (kcal/mol): -1692.4520138641