Molecule SMILES: C#CCc1c(non1)N
Rotational constants A, B, C (GHz): 3.21265, 1.28809, 0.99582
Dipole moment mu (Debye): 4.3464
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1129.2144
Zero-point vibrational energy (Hartree): 0.100388
Internal energy at 0 K (Hartree): -432.794823
Internal energy at 298.15 K (Hartree): -432.786747
Enthalpy at 298.15 K (Hartree): -432.785803
Free energy at 298.15 K (Hartree): -432.827739
Heat capacity at 298.15 K (cal/mol K): 30.005
Atomization energy at 0 K (kcal/mol): -1407.776280924
Atomization energy at 298.15 K (kcal/mol): -1415.151394201
Atomization enthalpy at 298.15 K (kcal/mol): -1422.855322194
Atomization free energy at 298.15 K (kcal/mol): -1311.679552664