Molecule SMILES: CC(=O)C#CC(O)C#N
Rotational constants A, B, C (GHz): 3.23957, 0.71946, 0.6278
Dipole moment mu (Debye): 2.2085
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1704.6203
Zero-point vibrational energy (Hartree): 0.097381
Internal energy at 0 K (Hartree): -436.667739
Internal energy at 298.15 K (Hartree): -436.657798
Enthalpy at 298.15 K (Hartree): -436.656854
Free energy at 298.15 K (Hartree): -436.704726
Heat capacity at 298.15 K (cal/mol K): 32.996
Atomization energy at 0 K (kcal/mol): -1488.9050370071
Atomization energy at 298.15 K (kcal/mol): -1495.1104735081
Atomization enthalpy at 298.15 K (kcal/mol): -1502.814401501
Atomization free energy at 298.15 K (kcal/mol): -1395.723088052