Molecule SMILES: NC1=NC=CN=CC1=N
Rotational constants A, B, C (GHz): 2.74098, 1.76164, 1.0724
Dipole moment mu (Debye): 1.6473
Isotropic polarizability alpha (Bohr^3): 87.51
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.144
Electronic spatial extent r2 (Bohr^2): 1048.1124
Zero-point vibrational energy (Hartree): 0.115524
Internal energy at 0 K (Hartree): -413.011587
Internal energy at 298.15 K (Hartree): -413.004217
Enthalpy at 298.15 K (Hartree): -413.003273
Free energy at 298.15 K (Hartree): -413.043669
Heat capacity at 298.15 K (cal/mol K): 28.426
Atomization energy at 0 K (kcal/mol): -1531.526703305
Atomization energy at 298.15 K (kcal/mol): -1540.23339068
Atomization enthalpy at 298.15 K (kcal/mol): -1548.530314678
Atomization free energy at 298.15 K (kcal/mol): -1428.169068406