Molecule SMILES: C#CCc1cnncn1
Rotational constants A, B, C (GHz): 4.65359, 1.08812, 0.88665
Dipole moment mu (Debye): 3.0072
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 1216.5686
Zero-point vibrational energy (Hartree): 0.101083
Internal energy at 0 K (Hartree): -395.703096
Internal energy at 298.15 K (Hartree): -395.695432
Enthalpy at 298.15 K (Hartree): -395.694488
Free energy at 298.15 K (Hartree): -395.736535
Heat capacity at 298.15 K (cal/mol K): 27.763
Atomization energy at 0 K (kcal/mol): -1486.8926156441
Atomization energy at 298.15 K (kcal/mol): -1494.526890138
Atomization enthalpy at 298.15 K (kcal/mol): -1502.230818131
Atomization free energy at 298.15 K (kcal/mol): -1391.3800982631