Molecule SMILES: CC#CC(=O)NCC#C
Rotational constants A, B, C (GHz): 3.65615, 0.67064, 0.59039
Dipole moment mu (Debye): 3.8621
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1854.2957
Zero-point vibrational energy (Hartree): 0.120984
Internal energy at 0 K (Hartree): -400.716622
Internal energy at 298.15 K (Hartree): -400.706106
Enthalpy at 298.15 K (Hartree): -400.705162
Free energy at 298.15 K (Hartree): -400.75538
Heat capacity at 298.15 K (cal/mol K): 35.12
Atomization energy at 0 K (kcal/mol): -1655.912792303
Atomization energy at 298.15 K (kcal/mol): -1663.535144126
Atomization enthalpy at 298.15 K (kcal/mol): -1672.425064129
Atomization free energy at 298.15 K (kcal/mol): -1550.7272236871