Molecule SMILES: c1c-2nconc2cn1
Rotational constants A, B, C (GHz): 4.0957, 1.72606, 1.21431
Dipole moment mu (Debye): 1.6681
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.1088
HOMO-LUMO gap (Hartree): 0.1274
Electronic spatial extent r2 (Bohr^2): 902.8312
Zero-point vibrational energy (Hartree): 0.079971
Internal energy at 0 K (Hartree): -431.643162
Internal energy at 298.15 K (Hartree): -431.637304
Enthalpy at 298.15 K (Hartree): -431.63636
Free energy at 298.15 K (Hartree): -431.67336
Heat capacity at 298.15 K (cal/mol K): 22.981
Atomization energy at 0 K (kcal/mol): -1312.950258389
Atomization energy at 298.15 K (kcal/mol): -1319.94008114
Atomization enthalpy at 298.15 K (kcal/mol): -1326.458017123
Atomization free energy at 298.15 K (kcal/mol): -1228.518922439