Molecule SMILES: CC(C#N)C(N)C#C
Rotational constants A, B, C (GHz): 3.77086, 1.32872, 1.16864
Dipole moment mu (Debye): 3.4107
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1042.6073
Zero-point vibrational energy (Hartree): 0.129022
Internal energy at 0 K (Hartree): -342.758421
Internal energy at 298.15 K (Hartree): -342.749375
Enthalpy at 298.15 K (Hartree): -342.748431
Free energy at 298.15 K (Hartree): -342.791824
Heat capacity at 298.15 K (cal/mol K): 32.62
Atomization energy at 0 K (kcal/mol): -1573.719153447
Atomization energy at 298.15 K (kcal/mol): -1582.263315991
Atomization enthalpy at 298.15 K (kcal/mol): -1591.153863503
Atomization free energy at 298.15 K (kcal/mol): -1467.562828408