Molecule SMILES: CC(CCC(C)=O)C#C
Rotational constants A, B, C (GHz): 3.58766, 0.69211, 0.60395
Dipole moment mu (Debye): 2.9248
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1853.2559
Zero-point vibrational energy (Hartree): 0.178083
Internal energy at 0 K (Hartree): -387.086817
Internal energy at 298.15 K (Hartree): -387.075668
Enthalpy at 298.15 K (Hartree): -387.074724
Free energy at 298.15 K (Hartree): -387.124733
Heat capacity at 298.15 K (cal/mol K): 39.188
Atomization energy at 0 K (kcal/mol): -2036.1324180741
Atomization energy at 298.15 K (kcal/mol): -2047.8009479291
Atomization enthalpy at 298.15 K (kcal/mol): -2059.655847957
Atomization free energy at 298.15 K (kcal/mol): -1897.2991893691