Molecule SMILES: CC(C)(C)C(=O)C=O
Rotational constants A, B, C (GHz): 3.13461, 1.47177, 1.29019
Dipole moment mu (Debye): 4.1621
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0905
HOMO-LUMO gap (Hartree): 0.1527
Electronic spatial extent r2 (Bohr^2): 1032.7084
Zero-point vibrational energy (Hartree): 0.149293
Internal energy at 0 K (Hartree): -384.960989
Internal energy at 298.15 K (Hartree): -384.951318
Enthalpy at 298.15 K (Hartree): -384.950373
Free energy at 298.15 K (Hartree): -384.995735
Heat capacity at 298.15 K (cal/mol K): 34.089
Atomization energy at 0 K (kcal/mol): -1724.689033721
Atomization energy at 298.15 K (kcal/mol): -1734.6181086281
Atomization enthalpy at 298.15 K (kcal/mol): -1744.694020641
Atomization free energy at 298.15 K (kcal/mol): -1606.1086579911