Molecule SMILES: N#CC12CN3CC3C1N2
Rotational constants A, B, C (GHz): 4.1947, 1.29694, 1.16018
Dipole moment mu (Debye): 4.6242
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1044.5713
Zero-point vibrational energy (Hartree): 0.126674
Internal energy at 0 K (Hartree): -396.884968
Internal energy at 298.15 K (Hartree): -396.877947
Enthalpy at 298.15 K (Hartree): -396.877003
Free energy at 298.15 K (Hartree): -396.916335
Heat capacity at 298.15 K (cal/mol K): 27.705
Atomization energy at 0 K (kcal/mol): -1600.676312578
Atomization energy at 298.15 K (kcal/mol): -1610.491180847
Atomization enthalpy at 298.15 K (kcal/mol): -1619.38110085
Atomization free energy at 298.15 K (kcal/mol): -1490.492634777