Molecule SMILES: CCC1CN2N=CC=C12
Rotational constants A, B, C (GHz): 3.53512, 1.23241, 0.97232
Dipole moment mu (Debye): 3.1358
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1237.2117
Zero-point vibrational energy (Hartree): 0.161599
Internal energy at 0 K (Hartree): -382.062438
Internal energy at 298.15 K (Hartree): -382.054337
Enthalpy at 298.15 K (Hartree): -382.053393
Free energy at 298.15 K (Hartree): -382.095683
Heat capacity at 298.15 K (cal/mol K): 30.204
Atomization energy at 0 K (kcal/mol): -1860.301886238
Atomization energy at 298.15 K (kcal/mol): -1872.105330528
Atomization enthalpy at 298.15 K (kcal/mol): -1882.774238546
Atomization free energy at 298.15 K (kcal/mol): -1731.5483346001