Molecule SMILES: NC(C#N)C(N)C#N
Rotational constants A, B, C (GHz): 3.86292, 1.36921, 1.18949
Dipole moment mu (Debye): 0.9869
Isotropic polarizability alpha (Bohr^3): 62.01
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 986.0863
Zero-point vibrational energy (Hartree): 0.107621
Internal energy at 0 K (Hartree): -374.90461
Internal energy at 298.15 K (Hartree): -374.896047
Enthalpy at 298.15 K (Hartree): -374.895102
Free energy at 298.15 K (Hartree): -374.937708
Heat capacity at 298.15 K (cal/mol K): 30.214
Atomization energy at 0 K (kcal/mol): -1368.24572396
Atomization energy at 298.15 K (kcal/mol): -1375.314612845
Atomization enthalpy at 298.15 K (kcal/mol): -1383.018540838
Atomization free energy at 298.15 K (kcal/mol): -1274.65275661