Molecule SMILES: c1c-2nc[nH]nc2cn1
Rotational constants A, B, C (GHz): 4.0592, 1.73934, 1.2176
Dipole moment mu (Debye): 5.1366
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1242
Electronic spatial extent r2 (Bohr^2): 914.9714
Zero-point vibrational energy (Hartree): 0.093697
Internal energy at 0 K (Hartree): -411.802584
Internal energy at 298.15 K (Hartree): -411.79674
Enthalpy at 298.15 K (Hartree): -411.795796
Free energy at 298.15 K (Hartree): -411.832681
Heat capacity at 298.15 K (cal/mol K): 23.465
Atomization energy at 0 K (kcal/mol): -1400.718059692
Atomization energy at 298.15 K (kcal/mol): -1408.605220313
Atomization enthalpy at 298.15 K (kcal/mol): -1415.716152301
Atomization free energy at 298.15 K (kcal/mol): -1309.4857812