Molecule SMILES: COCCC(=O)CO
Rotational constants A, B, C (GHz): 7.94919, 0.73083, 0.68062
Dipole moment mu (Debye): 2.8024
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1618.7786
Zero-point vibrational energy (Hartree): 0.14993
Internal energy at 0 K (Hartree): -422.06967
Internal energy at 298.15 K (Hartree): -422.059544
Enthalpy at 298.15 K (Hartree): -422.0586
Free energy at 298.15 K (Hartree): -422.106804
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1656.211486587
Atomization energy at 298.15 K (kcal/mol): -1665.85441739
Atomization enthalpy at 298.15 K (kcal/mol): -1675.930956912
Atomization free energy at 298.15 K (kcal/mol): -1538.8735786771