Molecule SMILES: CC(C)C(C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.64125, 1.03485, 0.89754
Dipole moment mu (Debye): 2.6066
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1413.5322
Zero-point vibrational energy (Hartree): 0.178494
Internal energy at 0 K (Hartree): -387.08054
Internal energy at 298.15 K (Hartree): -387.069659
Enthalpy at 298.15 K (Hartree): -387.068715
Free energy at 298.15 K (Hartree): -387.116782
Heat capacity at 298.15 K (cal/mol K): 39.346
Atomization energy at 0 K (kcal/mol): -2032.193544081
Atomization energy at 298.15 K (kcal/mol): -2044.0302463481
Atomization enthalpy at 298.15 K (kcal/mol): -2055.885146376
Atomization free energy at 298.15 K (kcal/mol): -1892.3098653101