Molecule SMILES: N#CC1NC=NC1C#N
Rotational constants A, B, C (GHz): 2.17627, 1.85499, 1.13252
Dipole moment mu (Debye): 6.3924
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1012.4971
Zero-point vibrational energy (Hartree): 0.091095
Internal energy at 0 K (Hartree): -411.808222
Internal energy at 298.15 K (Hartree): -411.800568
Enthalpy at 298.15 K (Hartree): -411.799624
Free energy at 298.15 K (Hartree): -411.841057
Heat capacity at 298.15 K (cal/mol K): 27.198
Atomization energy at 0 K (kcal/mol): -1404.255955434
Atomization energy at 298.15 K (kcal/mol): -1411.007324765
Atomization enthalpy at 298.15 K (kcal/mol): -1418.118256753
Atomization free energy at 298.15 K (kcal/mol): -1314.741796584