Molecule SMILES: CC(C#N)C#CC(C)=O
Rotational constants A, B, C (GHz): 3.19257, 0.73082, 0.61583
Dipole moment mu (Debye): 1.2459
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1752.0264
Zero-point vibrational energy (Hartree): 0.121057
Internal energy at 0 K (Hartree): -400.752378
Internal energy at 298.15 K (Hartree): -400.742133
Enthalpy at 298.15 K (Hartree): -400.741188
Free energy at 298.15 K (Hartree): -400.789881
Heat capacity at 298.15 K (cal/mol K): 34.293
Atomization energy at 0 K (kcal/mol): -1678.3500041071
Atomization energy at 298.15 K (kcal/mol): -1686.1424108691
Atomization enthalpy at 298.15 K (kcal/mol): -1695.031703363
Atomization free energy at 298.15 K (kcal/mol): -1572.376911696