Molecule SMILES: CNC(=O)C#CCC=O
Rotational constants A, B, C (GHz): 5.75306, 0.52948, 0.50547
Dipole moment mu (Debye): 3.8575
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 2109.9567
Zero-point vibrational energy (Hartree): 0.121061
Internal energy at 0 K (Hartree): -437.892928
Internal energy at 298.15 K (Hartree): -437.882421
Enthalpy at 298.15 K (Hartree): -437.881477
Free energy at 298.15 K (Hartree): -437.931762
Heat capacity at 298.15 K (cal/mol K): 33.982
Atomization energy at 0 K (kcal/mol): -1629.870541294
Atomization energy at 298.15 K (kcal/mol): -1637.497913189
Atomization enthalpy at 298.15 K (kcal/mol): -1646.387833192
Atomization free energy at 298.15 K (kcal/mol): -1524.47663969