Molecule SMILES: c1cc2c(nc1)nc[nH]2
Rotational constants A, B, C (GHz): 3.99534, 1.74602, 1.21503
Dipole moment mu (Debye): 5.504
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 934.0755
Zero-point vibrational energy (Hartree): 0.106531
Internal energy at 0 K (Hartree): -395.821361
Internal energy at 298.15 K (Hartree): -395.815504
Enthalpy at 298.15 K (Hartree): -395.81456
Free energy at 298.15 K (Hartree): -395.851398
Heat capacity at 298.15 K (cal/mol K): 23.855
Atomization energy at 0 K (kcal/mol): -1561.104967529
Atomization energy at 298.15 K (kcal/mol): -1569.873150786
Atomization enthalpy at 298.15 K (kcal/mol): -1577.577078779
Atomization free energy at 298.15 K (kcal/mol): -1463.45766453