Molecule SMILES: C#Cc1c(c[nH]n1)N
Rotational constants A, B, C (GHz): 3.62959, 1.97806, 1.28244
Dipole moment mu (Debye): 3.0007
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 878.7469
Zero-point vibrational energy (Hartree): 0.09691
Internal energy at 0 K (Hartree): -357.625686
Internal energy at 298.15 K (Hartree): -357.618443
Enthalpy at 298.15 K (Hartree): -357.617498
Free energy at 298.15 K (Hartree): -357.656842
Heat capacity at 298.15 K (cal/mol K): 27.435
Atomization energy at 0 K (kcal/mol): -1342.165194902
Atomization energy at 298.15 K (kcal/mol): -1349.174470432
Atomization enthalpy at 298.15 K (kcal/mol): -1356.28540242
Atomization free energy at 298.15 K (kcal/mol): -1254.347192879