Molecule SMILES: Cc1nnc2n1nc[nH]2
Rotational constants A, B, C (GHz): 3.47963, 1.77321, 1.18328
Dipole moment mu (Debye): 5
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 964.4516
Zero-point vibrational energy (Hartree): 0.103972
Internal energy at 0 K (Hartree): -429.055919
Internal energy at 298.15 K (Hartree): -429.048975
Enthalpy at 298.15 K (Hartree): -429.048031
Free energy at 298.15 K (Hartree): -429.087296
Heat capacity at 298.15 K (cal/mol K): 26.012
Atomization energy at 0 K (kcal/mol): -1410.741260949
Atomization energy at 298.15 K (kcal/mol): -1418.826086905
Atomization enthalpy at 298.15 K (kcal/mol): -1426.530014898
Atomization free energy at 298.15 K (kcal/mol): -1313.318606172