Molecule SMILES: C#CC1=CC2NC2C1
Rotational constants A, B, C (GHz): 6.17373, 1.4052, 1.25462
Dipole moment mu (Debye): 1.8641
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 952.377
Zero-point vibrational energy (Hartree): 0.119739
Internal energy at 0 K (Hartree): -325.477927
Internal energy at 298.15 K (Hartree): -325.471168
Enthalpy at 298.15 K (Hartree): -325.470223
Free energy at 298.15 K (Hartree): -325.508647
Heat capacity at 298.15 K (cal/mol K): 26.652
Atomization energy at 0 K (kcal/mol): -1546.6534352591
Atomization energy at 298.15 K (kcal/mol): -1555.744785651
Atomization enthalpy at 298.15 K (kcal/mol): -1564.041709649
Atomization free energy at 298.15 K (kcal/mol): -1445.8070913781