Molecule SMILES: NC(C#N)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.74326, 1.37512, 1.02651
Dipole moment mu (Debye): 0.7496
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1115.8486
Zero-point vibrational energy (Hartree): 0.112958
Internal energy at 0 K (Hartree): -412.967811
Internal energy at 298.15 K (Hartree): -412.958957
Enthalpy at 298.15 K (Hartree): -412.958012
Free energy at 298.15 K (Hartree): -413.001642
Heat capacity at 298.15 K (cal/mol K): 31.753
Atomization energy at 0 K (kcal/mol): -1504.056869321
Atomization energy at 298.15 K (kcal/mol): -1511.83233334
Atomization enthalpy at 298.15 K (kcal/mol): -1520.128629829
Atomization free energy at 298.15 K (kcal/mol): -1401.796747663