Molecule SMILES: COC(CNC=O)C#C
Rotational constants A, B, C (GHz): 2.68296, 0.90214, 0.71893
Dipole moment mu (Debye): 3.6674
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1551.5559
Zero-point vibrational energy (Hartree): 0.144981
Internal energy at 0 K (Hartree): -439.061863
Internal energy at 298.15 K (Hartree): -439.051603
Enthalpy at 298.15 K (Hartree): -439.050659
Free energy at 298.15 K (Hartree): -439.098322
Heat capacity at 298.15 K (cal/mol K): 35.533
Atomization energy at 0 K (kcal/mol): -1735.5361542951
Atomization energy at 298.15 K (kcal/mol): -1745.0956264011
Atomization enthalpy at 298.15 K (kcal/mol): -1755.171538414
Atomization free energy at 298.15 K (kcal/mol): -1615.280957044