Molecule SMILES: C#CC(=O)CCC(=O)N
Rotational constants A, B, C (GHz): 4.28649, 0.70777, 0.62893
Dipole moment mu (Debye): 2.173
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1684.6742
Zero-point vibrational energy (Hartree): 0.120819
Internal energy at 0 K (Hartree): -437.90206
Internal energy at 298.15 K (Hartree): -437.891919
Enthalpy at 298.15 K (Hartree): -437.890974
Free energy at 298.15 K (Hartree): -437.939093
Heat capacity at 298.15 K (cal/mol K): 34.836
Atomization energy at 0 K (kcal/mol): -1635.6009534821
Atomization energy at 298.15 K (kcal/mol): -1643.457993671
Atomization enthalpy at 298.15 K (kcal/mol): -1652.347286165
Atomization free energy at 298.15 K (kcal/mol): -1529.0769081691