Molecule SMILES: CC(=O)C(C)(C#C)C#N
Rotational constants A, B, C (GHz): 1.71042, 1.5572, 1.33679
Dipole moment mu (Debye): 2.5857
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1106.9208
Zero-point vibrational energy (Hartree): 0.119654
Internal energy at 0 K (Hartree): -400.74351
Internal energy at 298.15 K (Hartree): -400.733327
Enthalpy at 298.15 K (Hartree): -400.732382
Free energy at 298.15 K (Hartree): -400.778902
Heat capacity at 298.15 K (cal/mol K): 35.749
Atomization energy at 0 K (kcal/mol): -1672.7852542951
Atomization energy at 298.15 K (kcal/mol): -1680.616566615
Atomization enthalpy at 298.15 K (kcal/mol): -1689.505859109
Atomization free energy at 298.15 K (kcal/mol): -1565.487490385