Molecule SMILES: CC#Cc1c(non1)N
Rotational constants A, B, C (GHz): 3.69179, 0.98255, 0.78029
Dipole moment mu (Debye): 5.4756
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1395.9367
Zero-point vibrational energy (Hartree): 0.100293
Internal energy at 0 K (Hartree): -432.808769
Internal energy at 298.15 K (Hartree): -432.800125
Enthalpy at 298.15 K (Hartree): -432.799181
Free energy at 298.15 K (Hartree): -432.843527
Heat capacity at 298.15 K (cal/mol K): 30.339
Atomization energy at 0 K (kcal/mol): -1416.527521438
Atomization energy at 298.15 K (kcal/mol): -1423.546209603
Atomization enthalpy at 298.15 K (kcal/mol): -1431.250137596
Atomization free energy at 298.15 K (kcal/mol): -1321.586664756