Molecule SMILES: OCC1(CO1)C(O)C=O
Rotational constants A, B, C (GHz): 2.45161, 1.37274, 1.02034
Dipole moment mu (Debye): 1.0557
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1159.7104
Zero-point vibrational energy (Hartree): 0.132723
Internal energy at 0 K (Hartree): -496.069562
Internal energy at 298.15 K (Hartree): -496.060108
Enthalpy at 298.15 K (Hartree): -496.059164
Free energy at 298.15 K (Hartree): -496.104491
Heat capacity at 298.15 K (cal/mol K): 33.717
Atomization energy at 0 K (kcal/mol): -1615.9624318181
Atomization energy at 298.15 K (kcal/mol): -1625.138495925
Atomization enthalpy at 298.15 K (kcal/mol): -1634.621411933
Atomization free energy at 298.15 K (kcal/mol): -1501.228686258