Molecule SMILES: CCC(C)CC(=O)C#C
Rotational constants A, B, C (GHz): 3.84538, 0.72234, 0.66826
Dipole moment mu (Debye): 2.6179
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1747.4677
Zero-point vibrational energy (Hartree): 0.178542
Internal energy at 0 K (Hartree): -387.081422
Internal energy at 298.15 K (Hartree): -387.070528
Enthalpy at 298.15 K (Hartree): -387.069583
Free energy at 298.15 K (Hartree): -387.118278
Heat capacity at 298.15 K (cal/mol K): 38.808
Atomization energy at 0 K (kcal/mol): -2032.747007019
Atomization energy at 298.15 K (kcal/mol): -2044.5755516691
Atomization enthalpy at 298.15 K (kcal/mol): -2056.429824188
Atomization free energy at 298.15 K (kcal/mol): -1893.248618774