Molecule SMILES: c1c2c(c(n[nH]2)N)[nH]n1
Rotational constants A, B, C (GHz): 3.52938, 1.63227, 1.1186
Dipole moment mu (Debye): 1.3123
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 994.2195
Zero-point vibrational energy (Hartree): 0.105385
Internal energy at 0 K (Hartree): -429.049172
Internal energy at 298.15 K (Hartree): -429.04184
Enthalpy at 298.15 K (Hartree): -429.040895
Free energy at 298.15 K (Hartree): -429.08085
Heat capacity at 298.15 K (cal/mol K): 27.548
Atomization energy at 0 K (kcal/mol): -1406.507457726
Atomization energy at 298.15 K (kcal/mol): -1414.34881019
Atomization enthalpy at 298.15 K (kcal/mol): -1422.052110674
Atomization free energy at 298.15 K (kcal/mol): -1309.273683158