Molecule SMILES: C1Cc2nc(nn2C1)N
Rotational constants A, B, C (GHz): 4.71258, 1.27336, 1.02588
Dipole moment mu (Debye): 2.6049
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1137.8882
Zero-point vibrational energy (Hartree): 0.140844
Internal energy at 0 K (Hartree): -414.233597
Internal energy at 298.15 K (Hartree): -414.226236
Enthalpy at 298.15 K (Hartree): -414.225292
Free energy at 298.15 K (Hartree): -414.265396
Heat capacity at 298.15 K (cal/mol K): 28.318
Atomization energy at 0 K (kcal/mol): -1670.497356481
Atomization energy at 298.15 K (kcal/mol): -1680.986796925
Atomization enthalpy at 298.15 K (kcal/mol): -1690.469712933
Atomization free energy at 298.15 K (kcal/mol): -1553.591174763