Molecule SMILES: C#CC(=O)CNC=O
Rotational constants A, B, C (GHz): 5.39926, 1.00513, 0.85178
Dipole moment mu (Debye): 2.7609
Isotropic polarizability alpha (Bohr^3): 63.77
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0776
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1233.18
Zero-point vibrational energy (Hartree): 0.092929
Internal energy at 0 K (Hartree): -398.600249
Internal energy at 298.15 K (Hartree): -398.591789
Enthalpy at 298.15 K (Hartree): -398.590845
Free energy at 298.15 K (Hartree): -398.635074
Heat capacity at 298.15 K (cal/mol K): 28.449
Atomization energy at 0 K (kcal/mol): -1350.4025055451
Atomization energy at 298.15 K (kcal/mol): -1356.6481026221
Atomization enthalpy at 298.15 K (kcal/mol): -1363.759662119
Atomization free energy at 298.15 K (kcal/mol): -1264.991000537