Molecule SMILES: CC#CC(NC=O)C=O
Rotational constants A, B, C (GHz): 1.85841, 1.0804, 0.73703
Dipole moment mu (Debye): 2.8086
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1525.6679
Zero-point vibrational energy (Hartree): 0.121
Internal energy at 0 K (Hartree): -437.890433
Internal energy at 298.15 K (Hartree): -437.880156
Enthalpy at 298.15 K (Hartree): -437.879212
Free energy at 298.15 K (Hartree): -437.92865
Heat capacity at 298.15 K (cal/mol K): 33.685
Atomization energy at 0 K (kcal/mol): -1628.304906339
Atomization energy at 298.15 K (kcal/mol): -1636.0766053041
Atomization enthalpy at 298.15 K (kcal/mol): -1644.966525307
Atomization free energy at 298.15 K (kcal/mol): -1522.523831682