Molecule SMILES: CC(C=O)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.11614, 1.31758, 0.85768
Dipole moment mu (Debye): 4.9418
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1293.335
Zero-point vibrational energy (Hartree): 0.120341
Internal energy at 0 K (Hartree): -400.729476
Internal energy at 298.15 K (Hartree): -400.719526
Enthalpy at 298.15 K (Hartree): -400.718582
Free energy at 298.15 K (Hartree): -400.765182
Heat capacity at 298.15 K (cal/mol K): 34.442
Atomization energy at 0 K (kcal/mol): -1663.978792989
Atomization energy at 298.15 K (kcal/mol): -1671.956314906
Atomization enthalpy at 298.15 K (kcal/mol): -1680.846234909
Atomization free energy at 298.15 K (kcal/mol): -1556.878066905