Molecule SMILES: c1c([nH]nn1)CN2CC2
Rotational constants A, B, C (GHz): 5.17488, 0.9331, 0.87598
Dipole moment mu (Debye): 5.4847
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1323.3609
Zero-point vibrational energy (Hartree): 0.138344
Internal energy at 0 K (Hartree): -414.152129
Internal energy at 298.15 K (Hartree): -414.14442
Enthalpy at 298.15 K (Hartree): -414.143476
Free energy at 298.15 K (Hartree): -414.185436
Heat capacity at 298.15 K (cal/mol K): 28.31
Atomization energy at 0 K (kcal/mol): -1619.375453269
Atomization energy at 298.15 K (kcal/mol): -1629.6465205811
Atomization enthalpy at 298.15 K (kcal/mol): -1639.129436589
Atomization free energy at 298.15 K (kcal/mol): -1503.415555123