Molecule SMILES: C#CC1NC1CC#N
Rotational constants A, B, C (GHz): 4.90256, 1.137, 0.99332
Dipole moment mu (Debye): 4.3567
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1118.9083
Zero-point vibrational energy (Hartree): 0.106441
Internal energy at 0 K (Hartree): -341.53481
Internal energy at 298.15 K (Hartree): -341.526905
Enthalpy at 298.15 K (Hartree): -341.525961
Free energy at 298.15 K (Hartree): -341.567727
Heat capacity at 298.15 K (cal/mol K): 28.293
Atomization energy at 0 K (kcal/mol): -1433.743858362
Atomization energy at 298.15 K (kcal/mol): -1441.226903187
Atomization enthalpy at 298.15 K (kcal/mol): -1448.931458689
Atomization free energy at 298.15 K (kcal/mol): -1340.653525721