Molecule SMILES: Cn1c2c[nH]nc2nn1
Rotational constants A, B, C (GHz): 3.6858, 1.65904, 1.15244
Dipole moment mu (Debye): 6.2139
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 982.4856
Zero-point vibrational energy (Hartree): 0.104488
Internal energy at 0 K (Hartree): -429.02396
Internal energy at 298.15 K (Hartree): -429.017151
Enthalpy at 298.15 K (Hartree): -429.016207
Free energy at 298.15 K (Hartree): -429.055316
Heat capacity at 298.15 K (cal/mol K): 25.605
Atomization energy at 0 K (kcal/mol): -1390.686700818
Atomization energy at 298.15 K (kcal/mol): -1398.856240489
Atomization enthalpy at 298.15 K (kcal/mol): -1406.560168482
Atomization free energy at 298.15 K (kcal/mol): -1293.250868352