Molecule SMILES: CC(C)(C#N)C(N)C#C
Rotational constants A, B, C (GHz): 2.53945, 1.25284, 1.05182
Dipole moment mu (Debye): 3.507
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1210.0997
Zero-point vibrational energy (Hartree): 0.156597
Internal energy at 0 K (Hartree): -382.048552
Internal energy at 298.15 K (Hartree): -382.038105
Enthalpy at 298.15 K (Hartree): -382.037161
Free energy at 298.15 K (Hartree): -382.083256
Heat capacity at 298.15 K (cal/mol K): 38.681
Atomization energy at 0 K (kcal/mol): -1851.588296264
Atomization energy at 298.15 K (kcal/mol): -1861.91960444
Atomization enthalpy at 298.15 K (kcal/mol): -1872.588512458
Atomization free energy at 298.15 K (kcal/mol): -1723.750280257