Molecule SMILES: CC(OCCC=O)C=O
Rotational constants A, B, C (GHz): 5.734, 0.54098, 0.51113
Dipole moment mu (Debye): 1.5331
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 2056.606
Zero-point vibrational energy (Hartree): 0.154031
Internal energy at 0 K (Hartree): -460.169183
Internal energy at 298.15 K (Hartree): -460.158376
Enthalpy at 298.15 K (Hartree): -460.157432
Free energy at 298.15 K (Hartree): -460.207435
Heat capacity at 298.15 K (cal/mol K): 35.732
Atomization energy at 0 K (kcal/mol): -1814.8087387561
Atomization energy at 298.15 K (kcal/mol): -1824.913516183
Atomization enthalpy at 298.15 K (kcal/mol): -1835.582424201
Atomization free energy at 298.15 K (kcal/mol): -1689.045267503