Molecule SMILES: COCC(=O)C=O
Rotational constants A, B, C (GHz): 5.32554, 1.53289, 1.20827
Dipole moment mu (Debye): 1.7598
Isotropic polarizability alpha (Bohr^3): 52.47
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0984
HOMO-LUMO gap (Hartree): 0.1563
Electronic spatial extent r2 (Bohr^2): 927.7355
Zero-point vibrational energy (Hartree): 0.098097
Internal energy at 0 K (Hartree): -381.58674
Internal energy at 298.15 K (Hartree): -381.578791
Enthalpy at 298.15 K (Hartree): -381.577847
Free energy at 298.15 K (Hartree): -381.619738
Heat capacity at 298.15 K (cal/mol K): 25.694
Atomization energy at 0 K (kcal/mol): -1257.7018559931
Atomization energy at 298.15 K (kcal/mol): -1264.2674826601
Atomization enthalpy at 298.15 K (kcal/mol): -1271.379669666
Atomization free energy at 298.15 K (kcal/mol): -1173.637612808