Molecule SMILES: Cc1nc(n(n1)C)N
Rotational constants A, B, C (GHz): 3.86939, 1.80753, 1.25387
Dipole moment mu (Debye): 3.2202
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 960.3693
Zero-point vibrational energy (Hartree): 0.131901
Internal energy at 0 K (Hartree): -376.142836
Internal energy at 298.15 K (Hartree): -376.134573
Enthalpy at 298.15 K (Hartree): -376.133629
Free energy at 298.15 K (Hartree): -376.175487
Heat capacity at 298.15 K (cal/mol K): 29.304
Atomization energy at 0 K (kcal/mol): -1517.39206308
Atomization energy at 298.15 K (kcal/mol): -1526.426310153
Atomization enthalpy at 298.15 K (kcal/mol): -1535.316857665
Atomization free energy at 298.15 K (kcal/mol): -1410.147637435