Molecule SMILES: CN=C1CN=C(N1)C#N
Rotational constants A, B, C (GHz): 3.7388, 1.05332, 0.83032
Dipole moment mu (Debye): 2.952
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1311.454
Zero-point vibrational energy (Hartree): 0.112599
Internal energy at 0 K (Hartree): -413.015419
Internal energy at 298.15 K (Hartree): -413.006691
Enthalpy at 298.15 K (Hartree): -413.005747
Free energy at 298.15 K (Hartree): -413.049635
Heat capacity at 298.15 K (cal/mol K): 30.285
Atomization energy at 0 K (kcal/mol): -1533.931317793
Atomization energy at 298.15 K (kcal/mol): -1541.785847946
Atomization enthalpy at 298.15 K (kcal/mol): -1550.082771944
Atomization free energy at 298.15 K (kcal/mol): -1431.9127871