Molecule SMILES: c1nc-2n[nH]nnc2n1
Rotational constants A, B, C (GHz): 4.15655, 1.8602, 1.28508
Dipole moment mu (Debye): 3.0012
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.1093
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 847.8448
Zero-point vibrational energy (Hartree): 0.07029
Internal energy at 0 K (Hartree): -443.874475
Internal energy at 298.15 K (Hartree): -443.869065
Enthalpy at 298.15 K (Hartree): -443.868121
Free energy at 298.15 K (Hartree): -443.904297
Heat capacity at 298.15 K (cal/mol K): 20.944
Atomization energy at 0 K (kcal/mol): -1148.621966523
Atomization energy at 298.15 K (kcal/mol): -1155.003105544
Atomization enthalpy at 298.15 K (kcal/mol): -1160.928045522
Atomization free energy at 298.15 K (kcal/mol): -1069.97187099