Molecule SMILES: c1c2c(cn[nH]2)[nH]c1N
Rotational constants A, B, C (GHz): 5.36094, 1.24981, 1.01624
Dipole moment mu (Debye): 3.8944
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1094.9056
Zero-point vibrational energy (Hartree): 0.117113
Internal energy at 0 K (Hartree): -413.01241
Internal energy at 298.15 K (Hartree): -413.005159
Enthalpy at 298.15 K (Hartree): -413.004215
Free energy at 298.15 K (Hartree): -413.043658
Heat capacity at 298.15 K (cal/mol K): 28.551
Atomization energy at 0 K (kcal/mol): -1532.043143212
Atomization energy at 298.15 K (kcal/mol): -1540.824504158
Atomization enthalpy at 298.15 K (kcal/mol): -1549.121428156
Atomization free energy at 298.15 K (kcal/mol): -1428.162165807