Molecule SMILES: c1cnc-2cn[nH]nc12
Rotational constants A, B, C (GHz): 4.09569, 1.7404, 1.22139
Dipole moment mu (Debye): 2.4714
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.1561
Electronic spatial extent r2 (Bohr^2): 912.7494
Zero-point vibrational energy (Hartree): 0.09448
Internal energy at 0 K (Hartree): -411.798701
Internal energy at 298.15 K (Hartree): -411.793007
Enthalpy at 298.15 K (Hartree): -411.792063
Free energy at 298.15 K (Hartree): -411.828688
Heat capacity at 298.15 K (cal/mol K): 22.845
Atomization energy at 0 K (kcal/mol): -1398.281442245
Atomization energy at 298.15 K (kcal/mol): -1406.262729216
Atomization enthalpy at 298.15 K (kcal/mol): -1413.373661204
Atomization free energy at 298.15 K (kcal/mol): -1306.980137763