Molecule SMILES: COCC(O)C(O)C=O
Rotational constants A, B, C (GHz): 3.96421, 0.77031, 0.67576
Dipole moment mu (Debye): 2.7794
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1639.8688
Zero-point vibrational energy (Hartree): 0.155816
Internal energy at 0 K (Hartree): -497.289494
Internal energy at 298.15 K (Hartree): -497.279116
Enthalpy at 298.15 K (Hartree): -497.278171
Free energy at 298.15 K (Hartree): -497.325604
Heat capacity at 298.15 K (cal/mol K): 36.275
Atomization energy at 0 K (kcal/mol): -1753.6291212921
Atomization energy at 298.15 K (kcal/mol): -1764.002472571
Atomization enthalpy at 298.15 K (kcal/mol): -1774.67075308
Atomization free energy at 298.15 K (kcal/mol): -1626.265502089