Molecule SMILES: c1nc-2nnonc2n1
Rotational constants A, B, C (GHz): 4.06848, 1.84732, 1.27046
Dipole moment mu (Debye): 0.99
Isotropic polarizability alpha (Bohr^3): 63.61
HOMO energy (Hartree): -0.292
LUMO energy (Hartree): -0.1453
HOMO-LUMO gap (Hartree): 0.1467
Electronic spatial extent r2 (Bohr^2): 842.9842
Zero-point vibrational energy (Hartree): 0.054861
Internal energy at 0 K (Hartree): -463.692568
Internal energy at 298.15 K (Hartree): -463.686733
Enthalpy at 298.15 K (Hartree): -463.685789
Free energy at 298.15 K (Hartree): -463.722753
Heat capacity at 298.15 K (cal/mol K): 21.938
Atomization energy at 0 K (kcal/mol): -1046.744625355
Atomization energy at 298.15 K (kcal/mol): -1051.970520307
Atomization enthalpy at 298.15 K (kcal/mol): -1057.30246428
Atomization free energy at 298.15 K (kcal/mol): -975.059879722