Molecule SMILES: CC(C)C#CCC(=O)N
Rotational constants A, B, C (GHz): 3.889, 0.62637, 0.59185
Dipole moment mu (Debye): 3.233
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1957.894
Zero-point vibrational energy (Hartree): 0.167943
Internal energy at 0 K (Hartree): -403.165615
Internal energy at 298.15 K (Hartree): -403.15429
Enthalpy at 298.15 K (Hartree): -403.153345
Free energy at 298.15 K (Hartree): -403.20542
Heat capacity at 298.15 K (cal/mol K): 38.911
Atomization energy at 0 K (kcal/mol): -1936.9747009121
Atomization energy at 298.15 K (kcal/mol): -1947.6436089301
Atomization enthalpy at 298.15 K (kcal/mol): -1958.904885444
Atomization free energy at 298.15 K (kcal/mol): -1805.7042106751