Molecule SMILES: CC(C)(C#C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.78234, 1.24268, 1.05642
Dipole moment mu (Debye): 3.459
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1164.2832
Zero-point vibrational energy (Hartree): 0.119915
Internal energy at 0 K (Hartree): -400.734819
Internal energy at 298.15 K (Hartree): -400.724796
Enthalpy at 298.15 K (Hartree): -400.723852
Free energy at 298.15 K (Hartree): -400.769816
Heat capacity at 298.15 K (cal/mol K): 35.592
Atomization energy at 0 K (kcal/mol): -1667.3315735761
Atomization energy at 298.15 K (kcal/mol): -1675.2632873361
Atomization enthalpy at 298.15 K (kcal/mol): -1684.153207339
Atomization free energy at 298.15 K (kcal/mol): -1559.7859436111