Molecule SMILES: CC#CCC(=O)C(=O)N
Rotational constants A, B, C (GHz): 5.0018, 0.69068, 0.6114
Dipole moment mu (Debye): 1.3902
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1766.2519
Zero-point vibrational energy (Hartree): 0.120975
Internal energy at 0 K (Hartree): -437.913037
Internal energy at 298.15 K (Hartree): -437.902611
Enthalpy at 298.15 K (Hartree): -437.901667
Free energy at 298.15 K (Hartree): -437.951047
Heat capacity at 298.15 K (cal/mol K): 34.986
Atomization energy at 0 K (kcal/mol): -1642.4891197751
Atomization energy at 298.15 K (kcal/mol): -1650.167319899
Atomization enthalpy at 298.15 K (kcal/mol): -1659.057239902
Atomization free energy at 298.15 K (kcal/mol): -1536.5781507551