Molecule SMILES: Cc1cnc2n1nn[nH]2
Rotational constants A, B, C (GHz): 3.36559, 1.79016, 1.17714
Dipole moment mu (Debye): 0.2957
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 967.7441
Zero-point vibrational energy (Hartree): 0.103723
Internal energy at 0 K (Hartree): -429.037752
Internal energy at 298.15 K (Hartree): -429.030834
Enthalpy at 298.15 K (Hartree): -429.02989
Free energy at 298.15 K (Hartree): -429.069081
Heat capacity at 298.15 K (cal/mol K): 25.951
Atomization energy at 0 K (kcal/mol): -1399.341304946
Atomization energy at 298.15 K (kcal/mol): -1407.4424461361
Atomization enthalpy at 298.15 K (kcal/mol): -1415.146374129
Atomization free energy at 298.15 K (kcal/mol): -1301.888529737