Molecule SMILES: C#CCC(=O)N
Rotational constants A, B, C (GHz): 9.4168, 2.22029, 1.85862
Dipole moment mu (Debye): 3.7732
Isotropic polarizability alpha (Bohr^3): 48.37
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 627.6953
Zero-point vibrational energy (Hartree): 0.082749
Internal energy at 0 K (Hartree): -285.287913
Internal energy at 298.15 K (Hartree): -285.280928
Enthalpy at 298.15 K (Hartree): -285.279984
Free energy at 298.15 K (Hartree): -285.319587
Heat capacity at 298.15 K (cal/mol K): 23.677
Atomization energy at 0 K (kcal/mol): -1098.78080918
Atomization energy at 298.15 K (kcal/mol): -1104.174249035
Atomization enthalpy at 298.15 K (kcal/mol): -1110.10107154
Atomization free energy at 298.15 K (kcal/mol): -1029.902283795