Molecule SMILES: CC(C)COCCC#C
Rotational constants A, B, C (GHz): 5.83617, 0.51932, 0.49385
Dipole moment mu (Debye): 0.9494
Isotropic polarizability alpha (Bohr^3): 89.88
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 2264.2715
Zero-point vibrational energy (Hartree): 0.20207
Internal energy at 0 K (Hartree): -388.259811
Internal energy at 298.15 K (Hartree): -388.248413
Enthalpy at 298.15 K (Hartree): -388.247469
Free energy at 298.15 K (Hartree): -388.297407
Heat capacity at 298.15 K (cal/mol K): 40.363
Atomization energy at 0 K (kcal/mol): -2144.3450901061
Atomization energy at 298.15 K (kcal/mol): -2157.6344757081
Atomization enthalpy at 298.15 K (kcal/mol): -2170.675367746
Atomization free energy at 298.15 K (kcal/mol): -1991.9400967491