Molecule SMILES: CC#Cc1ccncn1
Rotational constants A, B, C (GHz): 6.01942, 0.84124, 0.7415
Dipole moment mu (Debye): 3.2001
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1485.7055
Zero-point vibrational energy (Hartree): 0.113999
Internal energy at 0 K (Hartree): -379.704049
Internal energy at 298.15 K (Hartree): -379.695905
Enthalpy at 298.15 K (Hartree): -379.69496
Free energy at 298.15 K (Hartree): -379.739487
Heat capacity at 298.15 K (cal/mol K): 28.342
Atomization energy at 0 K (kcal/mol): -1636.094803065
Atomization energy at 298.15 K (kcal/mol): -1644.317053492
Atomization enthalpy at 298.15 K (kcal/mol): -1652.613349981
Atomization free energy at 298.15 K (kcal/mol): -1535.459302208