Molecule SMILES: C#CC1COC(C1)C#N
Rotational constants A, B, C (GHz): 3.73943, 1.01235, 0.91356
Dipole moment mu (Debye): 3.8361
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1264.9221
Zero-point vibrational energy (Hartree): 0.124129
Internal energy at 0 K (Hartree): -400.727777
Internal energy at 298.15 K (Hartree): -400.719262
Enthalpy at 298.15 K (Hartree): -400.718318
Free energy at 298.15 K (Hartree): -400.761793
Heat capacity at 298.15 K (cal/mol K): 30.784
Atomization energy at 0 K (kcal/mol): -1662.9126551981
Atomization energy at 298.15 K (kcal/mol): -1671.7906525301
Atomization enthalpy at 298.15 K (kcal/mol): -1680.680572533
Atomization free energy at 298.15 K (kcal/mol): -1554.751438904