Molecule SMILES: C#CC12CC3C=CC1N23
Rotational constants A, B, C (GHz): 4.3911, 1.38868, 1.23457
Dipole moment mu (Debye): 1.8451
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1008.332
Zero-point vibrational energy (Hartree): 0.125214
Internal energy at 0 K (Hartree): -363.536531
Internal energy at 298.15 K (Hartree): -363.529612
Enthalpy at 298.15 K (Hartree): -363.528667
Free energy at 298.15 K (Hartree): -363.567536
Heat capacity at 298.15 K (cal/mol K): 28.334
Atomization energy at 0 K (kcal/mol): -1679.5799217471
Atomization energy at 298.15 K (kcal/mol): -1689.4600509521
Atomization enthalpy at 298.15 K (kcal/mol): -1698.349343446
Atomization free energy at 298.15 K (kcal/mol): -1569.7852995261