Molecule SMILES: C#CC#CC#CC(=O)N
Rotational constants A, B, C (GHz): 11.40399, 0.46393, 0.44579
Dipole moment mu (Debye): 3.7775
Isotropic polarizability alpha (Bohr^3): 107.3
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0798
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 2245.2658
Zero-point vibrational energy (Hartree): 0.075317
Internal energy at 0 K (Hartree): -398.304997
Internal energy at 298.15 K (Hartree): -398.295577
Enthalpy at 298.15 K (Hartree): -398.294633
Free energy at 298.15 K (Hartree): -398.340225
Heat capacity at 298.15 K (cal/mol K): 32.151
Atomization energy at 0 K (kcal/mol): -1398.299640006
Atomization energy at 298.15 K (kcal/mol): -1403.055530717
Atomization enthalpy at 298.15 K (kcal/mol): -1409.5734667
Atomization free energy at 298.15 K (kcal/mol): -1317.640888164