Molecule SMILES: C#CCC(=O)CC#N
Rotational constants A, B, C (GHz): 8.22146, 0.935, 0.84999
Dipole moment mu (Debye): 5.3422
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1245.675
Zero-point vibrational energy (Hartree): 0.092015
Internal energy at 0 K (Hartree): -361.452595
Internal energy at 298.15 K (Hartree): -361.443981
Enthalpy at 298.15 K (Hartree): -361.443037
Free energy at 298.15 K (Hartree): -361.487163
Heat capacity at 298.15 K (cal/mol K): 29.112
Atomization energy at 0 K (kcal/mol): -1394.424144422
Atomization energy at 298.15 K (kcal/mol): -1400.573732622
Atomization enthalpy at 298.15 K (kcal/mol): -1407.685292119
Atomization free energy at 298.15 K (kcal/mol): -1309.1073932731