Molecule SMILES: CC(NC=O)C(=O)C#C
Rotational constants A, B, C (GHz): 3.40804, 0.94469, 0.81972
Dipole moment mu (Debye): 2.7661
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0764
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1371.4149
Zero-point vibrational energy (Hartree): 0.121309
Internal energy at 0 K (Hartree): -437.891976
Internal energy at 298.15 K (Hartree): -437.882296
Enthalpy at 298.15 K (Hartree): -437.881352
Free energy at 298.15 K (Hartree): -437.92724
Heat capacity at 298.15 K (cal/mol K): 33.876
Atomization energy at 0 K (kcal/mol): -1629.273152726
Atomization energy at 298.15 K (kcal/mol): -1637.419474564
Atomization enthalpy at 298.15 K (kcal/mol): -1646.309394567
Atomization free energy at 298.15 K (kcal/mol): -1521.639043992