Molecule SMILES: C(CO)C=O
Rotational constants A, B, C (GHz): 22.23659, 2.16652, 2.13287
Dipole moment mu (Debye): 1.4229
Isotropic polarizability alpha (Bohr^3): 39.92
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 550.4469
Zero-point vibrational energy (Hartree): 0.089449
Internal energy at 0 K (Hartree): -268.282665
Internal energy at 298.15 K (Hartree): -268.276602
Enthalpy at 298.15 K (Hartree): -268.275658
Free energy at 298.15 K (Hartree): -268.312338
Heat capacity at 298.15 K (cal/mol K): 19.422
Atomization energy at 0 K (kcal/mol): -1011.264011477
Atomization energy at 298.15 K (kcal/mol): -1017.235387121
Atomization enthalpy at 298.15 K (kcal/mol): -1023.162837135
Atomization free energy at 298.15 K (kcal/mol): -943.623561349