Molecule SMILES: c1cncc2c1CCN2
Rotational constants A, B, C (GHz): 3.75522, 1.53855, 1.11436
Dipole moment mu (Debye): 3.4617
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1053.1067
Zero-point vibrational energy (Hartree): 0.141177
Internal energy at 0 K (Hartree): -380.939953
Internal energy at 298.15 K (Hartree): -380.933339
Enthalpy at 298.15 K (Hartree): -380.932394
Free energy at 298.15 K (Hartree): -380.970816
Heat capacity at 298.15 K (cal/mol K): 26.753
Atomization energy at 0 K (kcal/mol): -1783.784066287
Atomization energy at 298.15 K (kcal/mol): -1794.7435109721
Atomization enthalpy at 298.15 K (kcal/mol): -1804.225799471
Atomization free energy at 298.15 K (kcal/mol): -1666.9067499831