Molecule SMILES: Cn1c2c([nH]cn2)nn1
Rotational constants A, B, C (GHz): 3.58521, 1.72612, 1.1738
Dipole moment mu (Debye): 2.6877
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 968.7444
Zero-point vibrational energy (Hartree): 0.104657
Internal energy at 0 K (Hartree): -429.051009
Internal energy at 298.15 K (Hartree): -429.044091
Enthalpy at 298.15 K (Hartree): -429.043147
Free energy at 298.15 K (Hartree): -429.082617
Heat capacity at 298.15 K (cal/mol K): 25.62
Atomization energy at 0 K (kcal/mol): -1407.660191759
Atomization energy at 298.15 K (kcal/mol): -1415.761332949
Atomization enthalpy at 298.15 K (kcal/mol): -1423.465260942
Atomization free energy at 298.15 K (kcal/mol): -1310.382491561