Molecule SMILES: C#CC12CC3C1C1C2N31
Rotational constants A, B, C (GHz): 3.8904, 1.57613, 1.38996
Dipole moment mu (Debye): 1.3401
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 934.9083
Zero-point vibrational energy (Hartree): 0.124959
Internal energy at 0 K (Hartree): -363.488465
Internal energy at 298.15 K (Hartree): -363.481886
Enthalpy at 298.15 K (Hartree): -363.480942
Free energy at 298.15 K (Hartree): -363.519164
Heat capacity at 298.15 K (cal/mol K): 27.389
Atomization energy at 0 K (kcal/mol): -1649.4180741531
Atomization energy at 298.15 K (kcal/mol): -1659.5115564181
Atomization enthalpy at 298.15 K (kcal/mol): -1668.401476421
Atomization free energy at 298.15 K (kcal/mol): -1539.4314341781