Molecule SMILES: OC1(C=O)C2OC1C=C2
Rotational constants A, B, C (GHz): 3.14217, 1.59804, 1.30736
Dipole moment mu (Debye): 2.7943
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 952.4614
Zero-point vibrational energy (Hartree): 0.11163
Internal energy at 0 K (Hartree): -457.709878
Internal energy at 298.15 K (Hartree): -457.702769
Enthalpy at 298.15 K (Hartree): -457.701825
Free energy at 298.15 K (Hartree): -457.741278
Heat capacity at 298.15 K (cal/mol K): 28.285
Atomization energy at 0 K (kcal/mol): -1527.2759573391
Atomization energy at 298.15 K (kcal/mol): -1536.147052072
Atomization enthalpy at 298.15 K (kcal/mol): -1544.44397607
Atomization free energy at 298.15 K (kcal/mol): -1423.954717962