Molecule SMILES: C1CC1(CO)C#CC#N
Rotational constants A, B, C (GHz): 2.85183, 0.86237, 0.71552
Dipole moment mu (Debye): 4.6071
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1536.5395
Zero-point vibrational energy (Hartree): 0.123395
Internal energy at 0 K (Hartree): -400.719763
Internal energy at 298.15 K (Hartree): -400.71056
Enthalpy at 298.15 K (Hartree): -400.709615
Free energy at 298.15 K (Hartree): -400.754562
Heat capacity at 298.15 K (cal/mol K): 32.798
Atomization energy at 0 K (kcal/mol): -1657.8837980721
Atomization energy at 298.15 K (kcal/mol): -1666.330069212
Atomization enthalpy at 298.15 K (kcal/mol): -1675.219361706
Atomization free energy at 298.15 K (kcal/mol): -1550.2139213251