Molecule SMILES: Cn1c2cn[nH]c2nn1
Rotational constants A, B, C (GHz): 3.67612, 1.65026, 1.14725
Dipole moment mu (Debye): 2.5707
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 984.7414
Zero-point vibrational energy (Hartree): 0.104614
Internal energy at 0 K (Hartree): -429.029391
Internal energy at 298.15 K (Hartree): -429.022503
Enthalpy at 298.15 K (Hartree): -429.021559
Free energy at 298.15 K (Hartree): -429.060803
Heat capacity at 298.15 K (cal/mol K): 25.668
Atomization energy at 0 K (kcal/mol): -1394.094702197
Atomization energy at 298.15 K (kcal/mol): -1402.214668657
Atomization enthalpy at 298.15 K (kcal/mol): -1409.91859665
Atomization free energy at 298.15 K (kcal/mol): -1296.694010235