Molecule SMILES: CC(C)C(CO)C=O
Rotational constants A, B, C (GHz): 2.41314, 1.59378, 1.0261
Dipole moment mu (Debye): 2.9892
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1168.7855
Zero-point vibrational energy (Hartree): 0.17399
Internal energy at 0 K (Hartree): -386.149281
Internal energy at 298.15 K (Hartree): -386.139258
Enthalpy at 298.15 K (Hartree): -386.138314
Free energy at 298.15 K (Hartree): -386.18448
Heat capacity at 298.15 K (cal/mol K): 35.344
Atomization energy at 0 K (kcal/mol): -1842.501338435
Atomization energy at 298.15 K (kcal/mol): -1853.986635662
Atomization enthalpy at 298.15 K (kcal/mol): -1865.249167194
Atomization free energy at 298.15 K (kcal/mol): -1710.8342625101