Molecule SMILES: C#CC1=CC2C3CC1N23
Rotational constants A, B, C (GHz): 4.32816, 1.34037, 1.17486
Dipole moment mu (Debye): 1.5664
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1040.5718
Zero-point vibrational energy (Hartree): 0.125615
Internal energy at 0 K (Hartree): -363.541123
Internal energy at 298.15 K (Hartree): -363.534239
Enthalpy at 298.15 K (Hartree): -363.533294
Free energy at 298.15 K (Hartree): -363.572254
Heat capacity at 298.15 K (cal/mol K): 27.967
Atomization energy at 0 K (kcal/mol): -1682.4614430751
Atomization energy at 298.15 K (kcal/mol): -1692.3635350951
Atomization enthalpy at 298.15 K (kcal/mol): -1701.252827589
Atomization free energy at 298.15 K (kcal/mol): -1572.7458869881