Molecule SMILES: NC(CC#CC#N)C#N
Rotational constants A, B, C (GHz): 6.6441, 0.59105, 0.55497
Dipole moment mu (Debye): 1.0347
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1820.7161
Zero-point vibrational energy (Hartree): 0.100574
Internal energy at 0 K (Hartree): -395.718785
Internal energy at 298.15 K (Hartree): -395.709507
Enthalpy at 298.15 K (Hartree): -395.708563
Free energy at 298.15 K (Hartree): -395.753816
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1496.7376043451
Atomization energy at 298.15 K (kcal/mol): -1503.359079313
Atomization enthalpy at 298.15 K (kcal/mol): -1511.063007306
Atomization free energy at 298.15 K (kcal/mol): -1402.224081292