Molecule SMILES: CC(=O)C(NC=O)C#C
Rotational constants A, B, C (GHz): 2.09443, 1.23377, 0.9383
Dipole moment mu (Debye): 2.5906
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1284.5104
Zero-point vibrational energy (Hartree): 0.120501
Internal energy at 0 K (Hartree): -437.891458
Internal energy at 298.15 K (Hartree): -437.88146
Enthalpy at 298.15 K (Hartree): -437.880516
Free energy at 298.15 K (Hartree): -437.927856
Heat capacity at 298.15 K (cal/mol K): 34.367
Atomization energy at 0 K (kcal/mol): -1628.948103064
Atomization energy at 298.15 K (kcal/mol): -1636.8948770401
Atomization enthalpy at 298.15 K (kcal/mol): -1645.784797043
Atomization free energy at 298.15 K (kcal/mol): -1522.0255895361