Molecule SMILES: C#CC#CC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.52255, 0.75994, 0.65062
Dipole moment mu (Debye): 0.3737
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.1044
HOMO-LUMO gap (Hartree): 0.1497
Electronic spatial extent r2 (Bohr^2): 1580.2311
Zero-point vibrational energy (Hartree): 0.074808
Internal energy at 0 K (Hartree): -435.47095
Internal energy at 298.15 K (Hartree): -435.461833
Enthalpy at 298.15 K (Hartree): -435.460889
Free energy at 298.15 K (Hartree): -435.505737
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -1365.76078832
Atomization energy at 298.15 K (kcal/mol): -1370.706186749
Atomization enthalpy at 298.15 K (kcal/mol): -1377.224122732
Atomization free energy at 298.15 K (kcal/mol): -1284.569281337