Molecule SMILES: CC#CCC(=O)N
Rotational constants A, B, C (GHz): 8.34619, 1.1606, 1.04324
Dipole moment mu (Debye): 3.2208
Isotropic polarizability alpha (Bohr^3): 62.34
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1094.28
Zero-point vibrational energy (Hartree): 0.111076
Internal energy at 0 K (Hartree): -324.588239
Internal energy at 298.15 K (Hartree): -324.579399
Enthalpy at 298.15 K (Hartree): -324.578455
Free energy at 298.15 K (Hartree): -324.624091
Heat capacity at 298.15 K (cal/mol K): 28.741
Atomization energy at 0 K (kcal/mol): -1383.047406252
Atomization energy at 298.15 K (kcal/mol): -1389.9431026531
Atomization enthalpy at 298.15 K (kcal/mol): -1397.648285664
Atomization free energy at 298.15 K (kcal/mol): -1294.2925332921