Molecule SMILES: C(=O)C=O
Rotational constants A, B, C (GHz): 56.25048, 4.77441, 4.40088
Dipole moment mu (Debye): 0.002
Isotropic polarizability alpha (Bohr^3): 26.12
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.1113
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 266.8164
Zero-point vibrational energy (Hartree): 0.036943
Internal energy at 0 K (Hartree): -227.798785
Internal energy at 298.15 K (Hartree): -227.79457
Enthalpy at 298.15 K (Hartree): -227.793626
Free energy at 298.15 K (Hartree): -227.825074
Heat capacity at 298.15 K (cal/mol K): 12.147
Atomization energy at 0 K (kcal/mol): -612.158247333
Atomization energy at 298.15 K (kcal/mol): -614.84586838
Atomization enthalpy at 298.15 K (kcal/mol): -617.808965878
Atomization free energy at 298.15 K (kcal/mol): -578.263348698