Molecule SMILES: c1c[nH]c2c1c(c[nH]2)N
Rotational constants A, B, C (GHz): 3.30531, 1.62373, 1.09135
Dipole moment mu (Debye): 2.4114
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.1629
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1047.4195
Zero-point vibrational energy (Hartree): 0.127685
Internal energy at 0 K (Hartree): -396.962124
Internal energy at 298.15 K (Hartree): -396.95438
Enthalpy at 298.15 K (Hartree): -396.953436
Free energy at 298.15 K (Hartree): -396.993747
Heat capacity at 298.15 K (cal/mol K): 30.623
Atomization energy at 0 K (kcal/mol): -1649.092396982
Atomization energy at 298.15 K (kcal/mol): -1658.4535762441
Atomization enthalpy at 298.15 K (kcal/mol): -1667.343496247
Atomization free energy at 298.15 K (kcal/mol): -1539.069361485