Molecule SMILES: C#CC12CN3CCC1C23
Rotational constants A, B, C (GHz): 4.17729, 1.31192, 1.18537
Dipole moment mu (Debye): 1.2239
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1073.7648
Zero-point vibrational energy (Hartree): 0.149273
Internal energy at 0 K (Hartree): -364.740628
Internal energy at 298.15 K (Hartree): -364.733379
Enthalpy at 298.15 K (Hartree): -364.732434
Free energy at 298.15 K (Hartree): -364.772003
Heat capacity at 298.15 K (cal/mol K): 29.678
Atomization energy at 0 K (kcal/mol): -1807.310006206
Atomization energy at 298.15 K (kcal/mol): -1818.7601629291
Atomization enthalpy at 298.15 K (kcal/mol): -1828.835447433
Atomization free energy at 298.15 K (kcal/mol): -1684.376600543