Molecule SMILES: CC(C)C(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.52042, 1.09799, 1.03685
Dipole moment mu (Debye): 2.0619
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.111
HOMO-LUMO gap (Hartree): 0.1339
Electronic spatial extent r2 (Bohr^2): 1269.5314
Zero-point vibrational energy (Hartree): 0.130906
Internal energy at 0 K (Hartree): -458.990577
Internal energy at 298.15 K (Hartree): -458.98013
Enthalpy at 298.15 K (Hartree): -458.979186
Free energy at 298.15 K (Hartree): -459.027447
Heat capacity at 298.15 K (cal/mol K): 34.977
Atomization energy at 0 K (kcal/mol): -1703.0744862161
Atomization energy at 298.15 K (kcal/mol): -1711.628061395
Atomization enthalpy at 298.15 K (kcal/mol): -1721.1109774031
Atomization free energy at 298.15 K (kcal/mol): -1589.814759297