Molecule SMILES: C#CC1(OC1C#N)C#N
Rotational constants A, B, C (GHz): 2.62093, 1.34172, 1.01452
Dipole moment mu (Debye): 1.0194
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.3098
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1101.2554
Zero-point vibrational energy (Hartree): 0.063056
Internal energy at 0 K (Hartree): -414.350003
Internal energy at 298.15 K (Hartree): -414.34173
Enthalpy at 298.15 K (Hartree): -414.340785
Free energy at 298.15 K (Hartree): -414.383232
Heat capacity at 298.15 K (cal/mol K): 28.968
Atomization energy at 0 K (kcal/mol): -1277.9371387161
Atomization energy at 298.15 K (kcal/mol): -1282.523601997
Atomization enthalpy at 298.15 K (kcal/mol): -1288.447914466
Atomization free energy at 298.15 K (kcal/mol): -1202.4013703501