Molecule SMILES: c1c[nH]c2c1ncnc2
Rotational constants A, B, C (GHz): 4.07675, 1.70687, 1.20313
Dipole moment mu (Debye): 4.8037
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 939.1224
Zero-point vibrational energy (Hartree): 0.106321
Internal energy at 0 K (Hartree): -395.812348
Internal energy at 298.15 K (Hartree): -395.806364
Enthalpy at 298.15 K (Hartree): -395.80542
Free energy at 298.15 K (Hartree): -395.842511
Heat capacity at 298.15 K (cal/mol K): 24.146
Atomization energy at 0 K (kcal/mol): -1555.449228912
Atomization energy at 298.15 K (kcal/mol): -1564.137718526
Atomization enthalpy at 298.15 K (kcal/mol): -1571.841646519
Atomization free energy at 298.15 K (kcal/mol): -1457.880992047