Molecule SMILES: Cn1c2nncn2cn1
Rotational constants A, B, C (GHz): 3.58654, 1.763, 1.19107
Dipole moment mu (Debye): 3.8935
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 956.8792
Zero-point vibrational energy (Hartree): 0.103951
Internal energy at 0 K (Hartree): -429.043875
Internal energy at 298.15 K (Hartree): -429.036884
Enthalpy at 298.15 K (Hartree): -429.03594
Free energy at 298.15 K (Hartree): -429.076053
Heat capacity at 298.15 K (cal/mol K): 25.343
Atomization energy at 0 K (kcal/mol): -1403.183542553
Atomization energy at 298.15 K (kcal/mol): -1411.238875586
Atomization enthalpy at 298.15 K (kcal/mol): -1418.942803579
Atomization free energy at 298.15 K (kcal/mol): -1306.263522485