Molecule SMILES: CC(C)C(C)(CO)C=O
Rotational constants A, B, C (GHz): 1.95026, 1.34274, 1.0791
Dipole moment mu (Debye): 2.7688
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1288.283
Zero-point vibrational energy (Hartree): 0.201586
Internal energy at 0 K (Hartree): -425.436089
Internal energy at 298.15 K (Hartree): -425.424615
Enthalpy at 298.15 K (Hartree): -425.42367
Free energy at 298.15 K (Hartree): -425.472458
Heat capacity at 298.15 K (cal/mol K): 41.45
Atomization energy at 0 K (kcal/mol): -2118.2852688451
Atomization energy at 298.15 K (kcal/mol): -2131.5263362541
Atomization enthalpy at 298.15 K (kcal/mol): -2144.5666007831
Atomization free energy at 298.15 K (kcal/mol): -1964.8542982731