Molecule SMILES: CC1(CC1O)C#CC#N
Rotational constants A, B, C (GHz): 4.29819, 0.70897, 0.67679
Dipole moment mu (Debye): 6.1083
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1631.5268
Zero-point vibrational energy (Hartree): 0.122421
Internal energy at 0 K (Hartree): -400.722657
Internal energy at 298.15 K (Hartree): -400.713233
Enthalpy at 298.15 K (Hartree): -400.712288
Free energy at 298.15 K (Hartree): -400.757193
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -1659.6998091181
Atomization energy at 298.15 K (kcal/mol): -1668.007400769
Atomization enthalpy at 298.15 K (kcal/mol): -1676.896693263
Atomization free energy at 298.15 K (kcal/mol): -1551.864897504