Molecule SMILES: O=CC(=O)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.01855, 1.70016, 1.29859
Dipole moment mu (Debye): 2.1174
Isotropic polarizability alpha (Bohr^3): 60.16
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.113
HOMO-LUMO gap (Hartree): 0.1488
Electronic spatial extent r2 (Bohr^2): 1003.0429
Zero-point vibrational energy (Hartree): 0.084643
Internal energy at 0 K (Hartree): -493.684924
Internal energy at 298.15 K (Hartree): -493.676107
Enthalpy at 298.15 K (Hartree): -493.675163
Free energy at 298.15 K (Hartree): -493.719371
Heat capacity at 298.15 K (cal/mol K): 29.564
Atomization energy at 0 K (kcal/mol): -1375.2838649041
Atomization energy at 298.15 K (kcal/mol): -1381.305441268
Atomization enthalpy at 298.15 K (kcal/mol): -1388.416373256
Atomization free energy at 298.15 K (kcal/mol): -1286.9895835501