Molecule SMILES: COCC(O)(CO)C=O
Rotational constants A, B, C (GHz): 2.57646, 1.06195, 0.90374
Dipole moment mu (Debye): 3.8018
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1359.8578
Zero-point vibrational energy (Hartree): 0.155282
Internal energy at 0 K (Hartree): -497.285603
Internal energy at 298.15 K (Hartree): -497.274965
Enthalpy at 298.15 K (Hartree): -497.274021
Free energy at 298.15 K (Hartree): -497.32179
Heat capacity at 298.15 K (cal/mol K): 37.094
Atomization energy at 0 K (kcal/mol): -1751.1874837731
Atomization energy at 298.15 K (kcal/mol): -1761.397682712
Atomization enthalpy at 298.15 K (kcal/mol): -1772.06659073
Atomization free energy at 298.15 K (kcal/mol): -1623.872182763