Molecule SMILES: CC#Cc1cncnn1
Rotational constants A, B, C (GHz): 5.96321, 0.85725, 0.75303
Dipole moment mu (Debye): 3.4996
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1451.2631
Zero-point vibrational energy (Hartree): 0.101211
Internal energy at 0 K (Hartree): -395.715416
Internal energy at 298.15 K (Hartree): -395.70731
Enthalpy at 298.15 K (Hartree): -395.706366
Free energy at 298.15 K (Hartree): -395.750045
Heat capacity at 298.15 K (cal/mol K): 27.869
Atomization energy at 0 K (kcal/mol): -1494.623526524
Atomization energy at 298.15 K (kcal/mol): -1501.9804420401
Atomization enthalpy at 298.15 K (kcal/mol): -1509.684370033
Atomization free energy at 298.15 K (kcal/mol): -1399.8577448531