Molecule SMILES: OC1CC(=O)C(C=O)=C1
Rotational constants A, B, C (GHz): 2.44057, 1.32007, 0.89018
Dipole moment mu (Debye): 3.7613
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0887
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1228.5721
Zero-point vibrational energy (Hartree): 0.11125
Internal energy at 0 K (Hartree): -457.799832
Internal energy at 298.15 K (Hartree): -457.791399
Enthalpy at 298.15 K (Hartree): -457.790455
Free energy at 298.15 K (Hartree): -457.833535
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1583.7229019251
Atomization energy at 298.15 K (kcal/mol): -1591.7631747421
Atomization enthalpy at 298.15 K (kcal/mol): -1600.0600987401
Atomization free energy at 298.15 K (kcal/mol): -1481.846815775