Molecule SMILES: CNC1CC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.38008, 1.22077, 0.92713
Dipole moment mu (Debye): 4.7701
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1291.5831
Zero-point vibrational energy (Hartree): 0.134059
Internal energy at 0 K (Hartree): -380.819017
Internal energy at 298.15 K (Hartree): -380.809489
Enthalpy at 298.15 K (Hartree): -380.808544
Free energy at 298.15 K (Hartree): -380.853491
Heat capacity at 298.15 K (cal/mol K): 34.632
Atomization energy at 0 K (kcal/mol): -1707.895637863
Atomization energy at 298.15 K (kcal/mol): -1717.026521322
Atomization enthalpy at 298.15 K (kcal/mol): -1726.508809821
Atomization free energy at 298.15 K (kcal/mol): -1593.2842565581