Molecule SMILES: CC(C)(C)CCC=O
Rotational constants A, B, C (GHz): 3.92328, 0.90555, 0.90418
Dipole moment mu (Debye): 2.8721
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1404.9688
Zero-point vibrational energy (Hartree): 0.196879
Internal energy at 0 K (Hartree): -350.228929
Internal energy at 298.15 K (Hartree): -350.218738
Enthalpy at 298.15 K (Hartree): -350.217793
Free energy at 298.15 K (Hartree): -350.264263
Heat capacity at 298.15 K (cal/mol K): 36.893
Atomization energy at 0 K (kcal/mol): -2028.814408116
Atomization energy at 298.15 K (kcal/mol): -2041.972016828
Atomization enthalpy at 298.15 K (kcal/mol): -2054.419912861
Atomization free energy at 298.15 K (kcal/mol): -1884.1171078061