Molecule SMILES: c1[nH]c2c(n1)c(n[nH]2)N
Rotational constants A, B, C (GHz): 3.49734, 1.6752, 1.13477
Dipole moment mu (Debye): 3.9693
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 983.9534
Zero-point vibrational energy (Hartree): 0.105436
Internal energy at 0 K (Hartree): -429.06639
Internal energy at 298.15 K (Hartree): -429.059362
Enthalpy at 298.15 K (Hartree): -429.058418
Free energy at 298.15 K (Hartree): -429.097441
Heat capacity at 298.15 K (cal/mol K): 27.552
Atomization energy at 0 K (kcal/mol): -1417.311907688
Atomization energy at 298.15 K (kcal/mol): -1425.344022888
Atomization enthalpy at 298.15 K (kcal/mol): -1433.047950881
Atomization free energy at 298.15 K (kcal/mol): -1319.684684977