Molecule SMILES: CC(C)(C)C=O
Rotational constants A, B, C (GHz): 4.42313, 2.76203, 2.72257
Dipole moment mu (Debye): 2.5692
Isotropic polarizability alpha (Bohr^3): 56.92
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 611.1634
Zero-point vibrational energy (Hartree): 0.139975
Internal energy at 0 K (Hartree): -271.656372
Internal energy at 298.15 K (Hartree): -271.648691
Enthalpy at 298.15 K (Hartree): -271.647747
Free energy at 298.15 K (Hartree): -271.687368
Heat capacity at 298.15 K (cal/mol K): 27.295
Atomization energy at 0 K (kcal/mol): -1477.911079327
Atomization energy at 298.15 K (kcal/mol): -1487.311164147
Atomization enthalpy at 298.15 K (kcal/mol): -1496.202966677
Atomization free energy at 298.15 K (kcal/mol): -1375.487805329