Molecule SMILES: OC1CCN2N=NC=C12
Rotational constants A, B, C (GHz): 3.1473, 1.6068, 1.17406
Dipole moment mu (Debye): 3.9167
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1012.913
Zero-point vibrational energy (Hartree): 0.127633
Internal energy at 0 K (Hartree): -434.067694
Internal energy at 298.15 K (Hartree): -434.060487
Enthalpy at 298.15 K (Hartree): -434.059543
Free energy at 298.15 K (Hartree): -434.09964
Heat capacity at 298.15 K (cal/mol K): 27.173
Atomization energy at 0 K (kcal/mol): -1578.662669349
Atomization energy at 298.15 K (kcal/mol): -1588.3601934351
Atomization enthalpy at 298.15 K (kcal/mol): -1597.2501134381
Atomization free energy at 298.15 K (kcal/mol): -1468.5862955871