Molecule SMILES: C(CNC=O)C#CC=O
Rotational constants A, B, C (GHz): 6.61671, 0.48878, 0.47371
Dipole moment mu (Debye): 5.0294
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 2175.5936
Zero-point vibrational energy (Hartree): 0.12207
Internal energy at 0 K (Hartree): -437.887697
Internal energy at 298.15 K (Hartree): -437.877551
Enthalpy at 298.15 K (Hartree): -437.876607
Free energy at 298.15 K (Hartree): -437.925761
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -1626.588041715
Atomization energy at 298.15 K (kcal/mol): -1634.4419443591
Atomization enthalpy at 298.15 K (kcal/mol): -1643.331864362
Atomization free energy at 298.15 K (kcal/mol): -1520.710958181