Molecule SMILES: CC(C#CC#C)C(N)=O
Rotational constants A, B, C (GHz): 3.72838, 0.77498, 0.65862
Dipole moment mu (Debye): 2.6707
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1625.2755
Zero-point vibrational energy (Hartree): 0.121627
Internal energy at 0 K (Hartree): -400.735572
Internal energy at 298.15 K (Hartree): -400.725559
Enthalpy at 298.15 K (Hartree): -400.724615
Free energy at 298.15 K (Hartree): -400.771441
Heat capacity at 298.15 K (cal/mol K): 35.776
Atomization energy at 0 K (kcal/mol): -1667.8040878531
Atomization energy at 298.15 K (kcal/mol): -1675.7420767031
Atomization enthalpy at 298.15 K (kcal/mol): -1684.631996706
Atomization free energy at 298.15 K (kcal/mol): -1560.8056457361