Molecule SMILES: CC(=O)C(CC#N)C#C
Rotational constants A, B, C (GHz): 2.17949, 1.24614, 0.91741
Dipole moment mu (Debye): 4.8285
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1278.8863
Zero-point vibrational energy (Hartree): 0.120587
Internal energy at 0 K (Hartree): -400.748888
Internal energy at 298.15 K (Hartree): -400.73894
Enthalpy at 298.15 K (Hartree): -400.737996
Free energy at 298.15 K (Hartree): -400.784724
Heat capacity at 298.15 K (cal/mol K): 34.445
Atomization energy at 0 K (kcal/mol): -1676.1599976971
Atomization energy at 298.15 K (kcal/mol): -1684.138774632
Atomization enthalpy at 298.15 K (kcal/mol): -1693.028694635
Atomization free energy at 298.15 K (kcal/mol): -1569.140847783