Molecule SMILES: c1nc2n(n1)C=CCN2
Rotational constants A, B, C (GHz): 3.86514, 1.70773, 1.20149
Dipole moment mu (Debye): 3.7374
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 961.1687
Zero-point vibrational energy (Hartree): 0.117558
Internal energy at 0 K (Hartree): -413.021978
Internal energy at 298.15 K (Hartree): -413.015395
Enthalpy at 298.15 K (Hartree): -413.014451
Free energy at 298.15 K (Hartree): -413.053083
Heat capacity at 298.15 K (cal/mol K): 25.459
Atomization energy at 0 K (kcal/mol): -1538.047149324
Atomization energy at 298.15 K (kcal/mol): -1547.247686282
Atomization enthalpy at 298.15 K (kcal/mol): -1555.54461028
Atomization free energy at 298.15 K (kcal/mol): -1434.076438132