Molecule SMILES: CC(NC=O)(C=O)C#C
Rotational constants A, B, C (GHz): 2.32431, 1.39528, 1.11657
Dipole moment mu (Debye): 5.0607
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1126.7885
Zero-point vibrational energy (Hartree): 0.120137
Internal energy at 0 K (Hartree): -437.879283
Internal energy at 298.15 K (Hartree): -437.869456
Enthalpy at 298.15 K (Hartree): -437.868512
Free energy at 298.15 K (Hartree): -437.913892
Heat capacity at 298.15 K (cal/mol K): 34.904
Atomization energy at 0 K (kcal/mol): -1621.308180989
Atomization energy at 298.15 K (kcal/mol): -1629.362259004
Atomization enthalpy at 298.15 K (kcal/mol): -1638.252179007
Atomization free energy at 298.15 K (kcal/mol): -1513.26305386