Molecule SMILES: C#CC#CC(=O)N
Rotational constants A, B, C (GHz): 11.40753, 1.11134, 1.01268
Dipole moment mu (Debye): 3.7399
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1040.5382
Zero-point vibrational energy (Hartree): 0.064847
Internal energy at 0 K (Hartree): -322.150234
Internal energy at 298.15 K (Hartree): -322.142692
Enthalpy at 298.15 K (Hartree): -322.141748
Free energy at 298.15 K (Hartree): -322.182151
Heat capacity at 298.15 K (cal/mol K): 25.542
Atomization energy at 0 K (kcal/mol): -1108.880566535
Atomization energy at 298.15 K (kcal/mol): -1113.036558642
Atomization enthalpy at 298.15 K (kcal/mol): -1118.369757633
Atomization free energy at 298.15 K (kcal/mol): -1044.398369204