Molecule SMILES: C#CC1CC2NC2C=C1
Rotational constants A, B, C (GHz): 3.93275, 1.15171, 0.96945
Dipole moment mu (Debye): 1.9186
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1213.9266
Zero-point vibrational energy (Hartree): 0.148932
Internal energy at 0 K (Hartree): -364.759157
Internal energy at 298.15 K (Hartree): -364.75129
Enthalpy at 298.15 K (Hartree): -364.750346
Free energy at 298.15 K (Hartree): -364.79153
Heat capacity at 298.15 K (cal/mol K): 31.137
Atomization energy at 0 K (kcal/mol): -1818.9371204671
Atomization energy at 298.15 K (kcal/mol): -1829.999476628
Atomization enthalpy at 298.15 K (kcal/mol): -1840.075388641
Atomization free energy at 298.15 K (kcal/mol): -1696.6299687861