Molecule SMILES: CC(CC=O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.73665, 0.88932, 0.81562
Dipole moment mu (Debye): 2.8542
Isotropic polarizability alpha (Bohr^3): 89.64
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1564.7308
Zero-point vibrational energy (Hartree): 0.22467
Internal energy at 0 K (Hartree): -389.513641
Internal energy at 298.15 K (Hartree): -389.502012
Enthalpy at 298.15 K (Hartree): -389.501068
Free energy at 298.15 K (Hartree): -389.550968
Heat capacity at 298.15 K (cal/mol K): 42.531
Atomization energy at 0 K (kcal/mol): -2303.2830796621
Atomization energy at 298.15 K (kcal/mol): -2318.204616173
Atomization enthalpy at 298.15 K (kcal/mol): -2332.431500221
Atomization free energy at 298.15 K (kcal/mol): -2137.3383246121