Molecule SMILES: c1c2cn[nH]c2ncn1
Rotational constants A, B, C (GHz): 4.20847, 1.70542, 1.21362
Dipole moment mu (Debye): 0.9728
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 915.08
Zero-point vibrational energy (Hartree): 0.095064
Internal energy at 0 K (Hartree): -411.852644
Internal energy at 298.15 K (Hartree): -411.846902
Enthalpy at 298.15 K (Hartree): -411.845958
Free energy at 298.15 K (Hartree): -411.882693
Heat capacity at 298.15 K (cal/mol K): 22.713
Atomization energy at 0 K (kcal/mol): -1432.131160232
Atomization energy at 298.15 K (kcal/mol): -1440.082326771
Atomization enthalpy at 298.15 K (kcal/mol): -1447.193258759
Atomization free energy at 298.15 K (kcal/mol): -1340.868761308