Molecule SMILES: CC(O)(C#C)C#N
Rotational constants A, B, C (GHz): 3.4075, 2.31772, 1.89688
Dipole moment mu (Debye): 3.2896
Isotropic polarizability alpha (Bohr^3): 56.29
HOMO energy (Hartree): -0.2965
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 714.3287
Zero-point vibrational energy (Hartree): 0.087111
Internal energy at 0 K (Hartree): -323.3444
Internal energy at 298.15 K (Hartree): -323.336715
Enthalpy at 298.15 K (Hartree): -323.335771
Free energy at 298.15 K (Hartree): -323.375674
Heat capacity at 298.15 K (cal/mol K): 27.481
Atomization energy at 0 K (kcal/mol): -1230.378859115
Atomization energy at 298.15 K (kcal/mol): -1236.222222923
Atomization enthalpy at 298.15 K (kcal/mol): -1242.741413924
Atomization free energy at 298.15 K (kcal/mol): -1152.122211725