Molecule SMILES: CC(C=O)C=O
Rotational constants A, B, C (GHz): 5.40263, 2.49803, 1.88284
Dipole moment mu (Debye): 3.0426
Isotropic polarizability alpha (Bohr^3): 48.36
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 637.0667
Zero-point vibrational energy (Hartree): 0.093292
Internal energy at 0 K (Hartree): -306.383308
Internal energy at 298.15 K (Hartree): -306.376314
Enthalpy at 298.15 K (Hartree): -306.37537
Free energy at 298.15 K (Hartree): -306.414827
Heat capacity at 298.15 K (cal/mol K): 22.644
Atomization energy at 0 K (kcal/mol): -1170.570348816
Atomization energy at 298.15 K (kcal/mol): -1176.846693834
Atomization enthalpy at 298.15 K (kcal/mol): -1183.366512344
Atomization free energy at 298.15 K (kcal/mol): -1094.961161897