Molecule SMILES: N=C1CCN=C(N1)C#N
Rotational constants A, B, C (GHz): 3.18295, 1.26504, 0.93186
Dipole moment mu (Debye): 2.3683
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1183.1404
Zero-point vibrational energy (Hartree): 0.11501
Internal energy at 0 K (Hartree): -413.024375
Internal energy at 298.15 K (Hartree): -413.016617
Enthalpy at 298.15 K (Hartree): -413.015673
Free energy at 298.15 K (Hartree): -413.056912
Heat capacity at 298.15 K (cal/mol K): 28.861
Atomization energy at 0 K (kcal/mol): -1539.551288397
Atomization energy at 298.15 K (kcal/mol): -1548.01450228
Atomization enthalpy at 298.15 K (kcal/mol): -1556.311426278
Atomization free energy at 298.15 K (kcal/mol): -1436.479170093