Molecule SMILES: NC1=CC=NC=NC1=N
Rotational constants A, B, C (GHz): 2.80808, 1.72485, 1.07991
Dipole moment mu (Debye): 3.8545
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1542
Electronic spatial extent r2 (Bohr^2): 1044.6346
Zero-point vibrational energy (Hartree): 0.11578
Internal energy at 0 K (Hartree): -413.01795
Internal energy at 298.15 K (Hartree): -413.010515
Enthalpy at 298.15 K (Hartree): -413.009571
Free energy at 298.15 K (Hartree): -413.050666
Heat capacity at 298.15 K (cal/mol K): 28.282
Atomization energy at 0 K (kcal/mol): -1535.519543072
Atomization energy at 298.15 K (kcal/mol): -1544.185442362
Atomization enthalpy at 298.15 K (kcal/mol): -1552.48236636
Atomization free energy at 298.15 K (kcal/mol): -1432.559748879