Molecule SMILES: C#CC12CN=C3NC1C23
Rotational constants A, B, C (GHz): 3.8517, 1.51238, 1.22552
Dipole moment mu (Debye): 3.3128
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 979.0841
Zero-point vibrational energy (Hartree): 0.111366
Internal energy at 0 K (Hartree): -379.491797
Internal energy at 298.15 K (Hartree): -379.484677
Enthalpy at 298.15 K (Hartree): -379.483733
Free energy at 298.15 K (Hartree): -379.522969
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1502.9047627971
Atomization energy at 298.15 K (kcal/mol): -1511.76958244
Atomization enthalpy at 298.15 K (kcal/mol): -1520.066506438
Atomization free energy at 298.15 K (kcal/mol): -1399.592308546