Molecule SMILES: CC(C)(C)C(C#C)C#N
Rotational constants A, B, C (GHz): 1.79701, 1.6134, 1.06239
Dipole moment mu (Debye): 3.7858
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1224.0837
Zero-point vibrational energy (Hartree): 0.167268
Internal energy at 0 K (Hartree): -366.001519
Internal energy at 298.15 K (Hartree): -365.991047
Enthalpy at 298.15 K (Hartree): -365.990103
Free energy at 298.15 K (Hartree): -366.036239
Heat capacity at 298.15 K (cal/mol K): 39.047
Atomization energy at 0 K (kcal/mol): -1970.678836811
Atomization energy at 298.15 K (kcal/mol): -1981.8836375151
Atomization enthalpy at 298.15 K (kcal/mol): -1993.145541538
Atomization free energy at 298.15 K (kcal/mol): -1836.4734869811