Molecule SMILES: CC(NC=O)C#CC=O
Rotational constants A, B, C (GHz): 3.62983, 0.65273, 0.59076
Dipole moment mu (Debye): 2.2053
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1810.3771
Zero-point vibrational energy (Hartree): 0.121441
Internal energy at 0 K (Hartree): -437.887198
Internal energy at 298.15 K (Hartree): -437.876999
Enthalpy at 298.15 K (Hartree): -437.876055
Free energy at 298.15 K (Hartree): -437.925145
Heat capacity at 298.15 K (cal/mol K): 33.591
Atomization energy at 0 K (kcal/mol): -1626.2749147241
Atomization energy at 298.15 K (kcal/mol): -1634.095559391
Atomization enthalpy at 298.15 K (kcal/mol): -1642.985479394
Atomization free energy at 298.15 K (kcal/mol): -1520.324412637