Molecule SMILES: COC(=O)NC(=O)C#C
Rotational constants A, B, C (GHz): 4.34861, 0.85794, 0.71982
Dipole moment mu (Debye): 5.0043
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1482.7932
Zero-point vibrational energy (Hartree): 0.098174
Internal energy at 0 K (Hartree): -473.84499
Internal energy at 298.15 K (Hartree): -473.835416
Enthalpy at 298.15 K (Hartree): -473.834471
Free energy at 298.15 K (Hartree): -473.880739
Heat capacity at 298.15 K (cal/mol K): 32.038
Atomization energy at 0 K (kcal/mol): -1463.455782003
Atomization energy at 298.15 K (kcal/mol): -1469.890886798
Atomization enthalpy at 298.15 K (kcal/mol): -1477.5941872821
Atomization free energy at 298.15 K (kcal/mol): -1369.240953234