Molecule SMILES: c1cn2c(n1)cncn2
Rotational constants A, B, C (GHz): 4.17906, 1.79949, 1.25786
Dipole moment mu (Debye): 1.458
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 893.3257
Zero-point vibrational energy (Hartree): 0.094305
Internal energy at 0 K (Hartree): -411.832932
Internal energy at 298.15 K (Hartree): -411.827302
Enthalpy at 298.15 K (Hartree): -411.826358
Free energy at 298.15 K (Hartree): -411.862888
Heat capacity at 298.15 K (cal/mol K): 22.356
Atomization energy at 0 K (kcal/mol): -1419.761702824
Atomization energy at 298.15 K (kcal/mol): -1427.783150371
Atomization enthalpy at 298.15 K (kcal/mol): -1434.894082359
Atomization free energy at 298.15 K (kcal/mol): -1328.440945563