Molecule SMILES: N#CC12CN1C=NC2
Rotational constants A, B, C (GHz): 4.6565, 1.81466, 1.54393
Dipole moment mu (Debye): 3.4698
Isotropic polarizability alpha (Bohr^3): 62.88
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 796.2708
Zero-point vibrational energy (Hartree): 0.097488
Internal energy at 0 K (Hartree): -357.632018
Internal energy at 298.15 K (Hartree): -357.625773
Enthalpy at 298.15 K (Hartree): -357.624828
Free energy at 298.15 K (Hartree): -357.662361
Heat capacity at 298.15 K (cal/mol K): 23.524
Atomization energy at 0 K (kcal/mol): -1346.13858189
Atomization energy at 298.15 K (kcal/mol): -1353.774111402
Atomization enthalpy at 298.15 K (kcal/mol): -1360.88504339
Atomization free energy at 298.15 K (kcal/mol): -1257.81041505