Molecule SMILES: N#CC1(CC2NC12)C#N
Rotational constants A, B, C (GHz): 2.25283, 1.73966, 1.19505
Dipole moment mu (Debye): 5.6108
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1015.6222
Zero-point vibrational energy (Hartree): 0.101572
Internal energy at 0 K (Hartree): -395.695726
Internal energy at 298.15 K (Hartree): -395.688073
Enthalpy at 298.15 K (Hartree): -395.687129
Free energy at 298.15 K (Hartree): -395.72803
Heat capacity at 298.15 K (cal/mol K): 28.348
Atomization energy at 0 K (kcal/mol): -1482.267874314
Atomization energy at 298.15 K (kcal/mol): -1489.909051407
Atomization enthalpy at 298.15 K (kcal/mol): -1497.6129794
Atomization free energy at 298.15 K (kcal/mol): -1386.043134218