Molecule SMILES: c1[nH]c2nnnn2n1
Rotational constants A, B, C (GHz): 5.83027, 2.43828, 1.71926
Dipole moment mu (Debye): 7.1018
Isotropic polarizability alpha (Bohr^3): 52.61
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 651.9191
Zero-point vibrational energy (Hartree): 0.064224
Internal energy at 0 K (Hartree): -405.777661
Internal energy at 298.15 K (Hartree): -405.772665
Enthalpy at 298.15 K (Hartree): -405.771721
Free energy at 298.15 K (Hartree): -405.806683
Heat capacity at 298.15 K (cal/mol K): 18.837
Atomization energy at 0 K (kcal/mol): -991.718361145
Atomization energy at 298.15 K (kcal/mol): -997.470108639
Atomization enthalpy at 298.15 K (kcal/mol): -1002.802680121
Atomization free energy at 298.15 K (kcal/mol): -921.693376817