Molecule SMILES: N=C1CN2N=CC=C2N1
Rotational constants A, B, C (GHz): 5.027, 1.34746, 1.07015
Dipole moment mu (Debye): 3.3047
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1051.3791
Zero-point vibrational energy (Hartree): 0.116336
Internal energy at 0 K (Hartree): -413.016225
Internal energy at 298.15 K (Hartree): -413.009167
Enthalpy at 298.15 K (Hartree): -413.008223
Free energy at 298.15 K (Hartree): -413.048092
Heat capacity at 298.15 K (cal/mol K): 26.771
Atomization energy at 0 K (kcal/mol): -1534.437090047
Atomization energy at 298.15 K (kcal/mol): -1543.33956023
Atomization enthalpy at 298.15 K (kcal/mol): -1551.636484228
Atomization free energy at 298.15 K (kcal/mol): -1430.944540713