Molecule SMILES: c1c2c(nc[nH]2)n[nH]1
Rotational constants A, B, C (GHz): 5.51442, 2.2856, 1.61586
Dipole moment mu (Debye): 5.3453
Isotropic polarizability alpha (Bohr^3): 61.48
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 709.6982
Zero-point vibrational energy (Hartree): 0.088859
Internal energy at 0 K (Hartree): -373.724017
Internal energy at 298.15 K (Hartree): -373.718559
Enthalpy at 298.15 K (Hartree): -373.717615
Free energy at 298.15 K (Hartree): -373.75328
Heat capacity at 298.15 K (cal/mol K): 21.498
Atomization energy at 0 K (kcal/mol): -1255.264611037
Atomization energy at 298.15 K (kcal/mol): -1262.504809879
Atomization enthalpy at 298.15 K (kcal/mol): -1269.023373371
Atomization free energy at 298.15 K (kcal/mol): -1172.636108444