Molecule SMILES: C#CC1(COCO1)C#N
Rotational constants A, B, C (GHz): 2.17729, 1.6471, 1.19794
Dipole moment mu (Debye): 3.0223
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1041.3722
Zero-point vibrational energy (Hartree): 0.099678
Internal energy at 0 K (Hartree): -436.641325
Internal energy at 298.15 K (Hartree): -436.633074
Enthalpy at 298.15 K (Hartree): -436.63213
Free energy at 298.15 K (Hartree): -436.6749
Heat capacity at 298.15 K (cal/mol K): 29.532
Atomization energy at 0 K (kcal/mol): -1472.3300142811
Atomization energy at 298.15 K (kcal/mol): -1479.5959409921
Atomization enthalpy at 298.15 K (kcal/mol): -1487.2998689851
Atomization free energy at 298.15 K (kcal/mol): -1377.007004618