Molecule SMILES: CC#CC(N)(CN)C#N
Rotational constants A, B, C (GHz): 2.42202, 0.96216, 0.84556
Dipole moment mu (Debye): 4.4509
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1473.0557
Zero-point vibrational energy (Hartree): 0.146283
Internal energy at 0 K (Hartree): -398.100554
Internal energy at 298.15 K (Hartree): -398.089706
Enthalpy at 298.15 K (Hartree): -398.088762
Free energy at 298.15 K (Hartree): -398.137846
Heat capacity at 298.15 K (cal/mol K): 37.644
Atomization energy at 0 K (kcal/mol): -1735.615847938
Atomization energy at 298.15 K (kcal/mol): -1744.806344752
Atomization enthalpy at 298.15 K (kcal/mol): -1754.882256765
Atomization free energy at 298.15 K (kcal/mol): -1615.7791991901