Molecule SMILES: C#CC1(CC2NC12)C#C
Rotational constants A, B, C (GHz): 2.20717, 1.72583, 1.17632
Dipole moment mu (Debye): 1.9817
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1067.2455
Zero-point vibrational energy (Hartree): 0.122162
Internal energy at 0 K (Hartree): -363.485167
Internal energy at 298.15 K (Hartree): -363.47679
Enthalpy at 298.15 K (Hartree): -363.475846
Free energy at 298.15 K (Hartree): -363.517828
Heat capacity at 298.15 K (cal/mol K): 32.546
Atomization energy at 0 K (kcal/mol): -1647.348549471
Atomization energy at 298.15 K (kcal/mol): -1656.3137705541
Atomization enthalpy at 298.15 K (kcal/mol): -1665.203690557
Atomization free energy at 298.15 K (kcal/mol): -1538.5930821541