Molecule SMILES: Cn1c2nccn2nn1
Rotational constants A, B, C (GHz): 3.59124, 1.78364, 1.2008
Dipole moment mu (Debye): 1.254
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 954.9409
Zero-point vibrational energy (Hartree): 0.103848
Internal energy at 0 K (Hartree): -429.031765
Internal energy at 298.15 K (Hartree): -429.024872
Enthalpy at 298.15 K (Hartree): -429.023928
Free energy at 298.15 K (Hartree): -429.063525
Heat capacity at 298.15 K (cal/mol K): 25.313
Atomization energy at 0 K (kcal/mol): -1395.584408563
Atomization energy at 298.15 K (kcal/mol): -1403.701237478
Atomization enthalpy at 298.15 K (kcal/mol): -1411.405165471
Atomization free energy at 298.15 K (kcal/mol): -1298.402089733