Molecule SMILES: CC1(CN1)C#CCC#N
Rotational constants A, B, C (GHz): 3.96494, 0.65592, 0.64844
Dipole moment mu (Debye): 3.8886
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1765.3613
Zero-point vibrational energy (Hartree): 0.134731
Internal energy at 0 K (Hartree): -380.82778
Internal energy at 298.15 K (Hartree): -380.818209
Enthalpy at 298.15 K (Hartree): -380.817265
Free energy at 298.15 K (Hartree): -380.864628
Heat capacity at 298.15 K (cal/mol K): 33.6
Atomization energy at 0 K (kcal/mol): -1713.3944992301
Atomization energy at 298.15 K (kcal/mol): -1722.4983998021
Atomization enthalpy at 298.15 K (kcal/mol): -1731.98131581
Atomization free energy at 298.15 K (kcal/mol): -1600.272824291