Molecule SMILES: CC(C)C(CC#N)C#C
Rotational constants A, B, C (GHz): 2.08444, 1.16433, 0.90639
Dipole moment mu (Debye): 3.4556
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1368.4969
Zero-point vibrational energy (Hartree): 0.168264
Internal energy at 0 K (Hartree): -366.004756
Internal energy at 298.15 K (Hartree): -365.994286
Enthalpy at 298.15 K (Hartree): -365.993342
Free energy at 298.15 K (Hartree): -366.040399
Heat capacity at 298.15 K (cal/mol K): 37.947
Atomization energy at 0 K (kcal/mol): -1972.710083444
Atomization energy at 298.15 K (kcal/mol): -1983.9161391661
Atomization enthalpy at 298.15 K (kcal/mol): -1995.178043189
Atomization free energy at 298.15 K (kcal/mol): -1839.0839244211