Molecule SMILES: CC(C)(CC#N)C#C
Rotational constants A, B, C (GHz): 3.90737, 1.26579, 1.21453
Dipole moment mu (Debye): 3.3977
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1053.7466
Zero-point vibrational energy (Hartree): 0.139345
Internal energy at 0 K (Hartree): -326.717731
Internal energy at 298.15 K (Hartree): -326.708556
Enthalpy at 298.15 K (Hartree): -326.707611
Free energy at 298.15 K (Hartree): -326.751026
Heat capacity at 298.15 K (cal/mol K): 33.568
Atomization energy at 0 K (kcal/mol): -1696.7899835811
Atomization energy at 298.15 K (kcal/mol): -1706.1423777171
Atomization enthalpy at 298.15 K (kcal/mol): -1715.625293725
Atomization free energy at 298.15 K (kcal/mol): -1584.1885136031