Molecule SMILES: CC#CC1(COC1)C#N
Rotational constants A, B, C (GHz): 2.31533, 1.11753, 0.85177
Dipole moment mu (Debye): 3.9694
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1380.0141
Zero-point vibrational energy (Hartree): 0.122426
Internal energy at 0 K (Hartree): -400.70801
Internal energy at 298.15 K (Hartree): -400.698393
Enthalpy at 298.15 K (Hartree): -400.697448
Free energy at 298.15 K (Hartree): -400.745973
Heat capacity at 298.15 K (cal/mol K): 32.127
Atomization energy at 0 K (kcal/mol): -1650.5086847951
Atomization energy at 298.15 K (kcal/mol): -1658.6951672091
Atomization enthalpy at 298.15 K (kcal/mol): -1667.584459703
Atomization free energy at 298.15 K (kcal/mol): -1544.824246524