Molecule SMILES: N#CC12C3C4NC1C4N23
Rotational constants A, B, C (GHz): 4.05457, 1.53772, 1.39004
Dipole moment mu (Debye): 5.4849
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 905.3302
Zero-point vibrational energy (Hartree): 0.103475
Internal energy at 0 K (Hartree): -395.630842
Internal energy at 298.15 K (Hartree): -395.624799
Enthalpy at 298.15 K (Hartree): -395.623854
Free energy at 298.15 K (Hartree): -395.661302
Heat capacity at 298.15 K (cal/mol K): 24.338
Atomization energy at 0 K (kcal/mol): -1441.552580358
Atomization energy at 298.15 K (kcal/mol): -1450.204046941
Atomization enthalpy at 298.15 K (kcal/mol): -1457.907347425
Atomization free energy at 298.15 K (kcal/mol): -1344.170713666