Molecule SMILES: c1c(n2c(n1)[nH]cn2)N
Rotational constants A, B, C (GHz): 3.37385, 1.7934, 1.17835
Dipole moment mu (Debye): 3.7555
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 958.0408
Zero-point vibrational energy (Hartree): 0.105108
Internal energy at 0 K (Hartree): -429.064162
Internal energy at 298.15 K (Hartree): -429.057213
Enthalpy at 298.15 K (Hartree): -429.056269
Free energy at 298.15 K (Hartree): -429.095427
Heat capacity at 298.15 K (cal/mol K): 26.572
Atomization energy at 0 K (kcal/mol): -1415.913817636
Atomization energy at 298.15 K (kcal/mol): -1423.995506047
Atomization enthalpy at 298.15 K (kcal/mol): -1431.69943404
Atomization free energy at 298.15 K (kcal/mol): -1318.420881851