Molecule SMILES: CC#CC(N)C(N)C#N
Rotational constants A, B, C (GHz): 3.45622, 0.82429, 0.69276
Dipole moment mu (Debye): 3.117
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1609.0683
Zero-point vibrational energy (Hartree): 0.146202
Internal energy at 0 K (Hartree): -398.100178
Internal energy at 298.15 K (Hartree): -398.089261
Enthalpy at 298.15 K (Hartree): -398.088317
Free energy at 298.15 K (Hartree): -398.137552
Heat capacity at 298.15 K (cal/mol K): 37.46
Atomization energy at 0 K (kcal/mol): -1735.3799045541
Atomization energy at 298.15 K (kcal/mol): -1744.5271032471
Atomization enthalpy at 298.15 K (kcal/mol): -1754.60301526
Atomization free energy at 298.15 K (kcal/mol): -1615.5947115441