Molecule SMILES: CCC(=O)C#CC(=O)N
Rotational constants A, B, C (GHz): 4.66384, 0.59474, 0.5661
Dipole moment mu (Debye): 3.2203
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1945.9856
Zero-point vibrational energy (Hartree): 0.121189
Internal energy at 0 K (Hartree): -437.907014
Internal energy at 298.15 K (Hartree): -437.896575
Enthalpy at 298.15 K (Hartree): -437.895631
Free energy at 298.15 K (Hartree): -437.944713
Heat capacity at 298.15 K (cal/mol K): 34.901
Atomization energy at 0 K (kcal/mol): -1638.7096330681
Atomization energy at 298.15 K (kcal/mol): -1646.379675575
Atomization enthalpy at 298.15 K (kcal/mol): -1655.269595578
Atomization free energy at 298.15 K (kcal/mol): -1532.603508749