Molecule SMILES: c1cnc(cn1)N
Rotational constants A, B, C (GHz): 5.97845, 2.80397, 1.9111
Dipole moment mu (Debye): 2.0249
Isotropic polarizability alpha (Bohr^3): 59.71
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 622.82
Zero-point vibrational energy (Hartree): 0.093523
Internal energy at 0 K (Hartree): -319.610687
Internal energy at 298.15 K (Hartree): -319.605198
Enthalpy at 298.15 K (Hartree): -319.604254
Free energy at 298.15 K (Hartree): -319.639661
Heat capacity at 298.15 K (cal/mol K): 21.081
Atomization energy at 0 K (kcal/mol): -1236.601238359
Atomization energy at 298.15 K (kcal/mol): -1243.821984422
Atomization enthalpy at 298.15 K (kcal/mol): -1250.341175423
Atomization free energy at 298.15 K (kcal/mol): -1156.541130103