Molecule SMILES: C#CC#CCC(=O)N
Rotational constants A, B, C (GHz): 8.14016, 0.78996, 0.73398
Dipole moment mu (Debye): 4.0564
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1443.2022
Zero-point vibrational energy (Hartree): 0.092873
Internal energy at 0 K (Hartree): -361.440518
Internal energy at 298.15 K (Hartree): -361.431622
Enthalpy at 298.15 K (Hartree): -361.430678
Free energy at 298.15 K (Hartree): -361.475599
Heat capacity at 298.15 K (cal/mol K): 30.665
Atomization energy at 0 K (kcal/mol): -1386.845718229
Atomization energy at 298.15 K (kcal/mol): -1392.818348891
Atomization enthalpy at 298.15 K (kcal/mol): -1399.929908388
Atomization free energy at 298.15 K (kcal/mol): -1301.850879197