Molecule SMILES: C#CC(=O)NCCC=O
Rotational constants A, B, C (GHz): 5.88115, 0.61963, 0.59505
Dipole moment mu (Debye): 3.7163
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1781.1823
Zero-point vibrational energy (Hartree): 0.121115
Internal energy at 0 K (Hartree): -437.883326
Internal energy at 298.15 K (Hartree): -437.873325
Enthalpy at 298.15 K (Hartree): -437.872381
Free energy at 298.15 K (Hartree): -437.920263
Heat capacity at 298.15 K (cal/mol K): 33.794
Atomization energy at 0 K (kcal/mol): -1623.8451998761
Atomization energy at 298.15 K (kcal/mol): -1631.790091325
Atomization enthalpy at 298.15 K (kcal/mol): -1640.680011328
Atomization free energy at 298.15 K (kcal/mol): -1517.260913699