Molecule SMILES: NC(C#N)C#CCC#N
Rotational constants A, B, C (GHz): 3.90538, 0.63045, 0.58553
Dipole moment mu (Debye): 2.9599
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1807.0132
Zero-point vibrational energy (Hartree): 0.100162
Internal energy at 0 K (Hartree): -395.70554
Internal energy at 298.15 K (Hartree): -395.695939
Enthalpy at 298.15 K (Hartree): -395.694995
Free energy at 298.15 K (Hartree): -395.742375
Heat capacity at 298.15 K (cal/mol K): 32.275
Atomization energy at 0 K (kcal/mol): -1488.42624764
Atomization energy at 298.15 K (kcal/mol): -1494.845037201
Atomization enthalpy at 298.15 K (kcal/mol): -1502.548965194
Atomization free energy at 298.15 K (kcal/mol): -1395.044750823