Molecule SMILES: N=C1C=NNC=C1C#N
Rotational constants A, B, C (GHz): 3.07756, 1.49836, 1.00773
Dipole moment mu (Debye): 6.378
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1068.3008
Zero-point vibrational energy (Hartree): 0.092427
Internal energy at 0 K (Hartree): -411.807185
Internal energy at 298.15 K (Hartree): -411.800015
Enthalpy at 298.15 K (Hartree): -411.799071
Free energy at 298.15 K (Hartree): -411.839084
Heat capacity at 298.15 K (cal/mol K): 26.682
Atomization energy at 0 K (kcal/mol): -1403.605228601
Atomization energy at 298.15 K (kcal/mol): -1410.660312288
Atomization enthalpy at 298.15 K (kcal/mol): -1417.771244276
Atomization free energy at 298.15 K (kcal/mol): -1313.503721327