Molecule SMILES: CC1(COC(=O)N1)C#C
Rotational constants A, B, C (GHz): 2.66962, 1.3297, 1.19546
Dipole moment mu (Debye): 4.8055
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1097.5098
Zero-point vibrational energy (Hartree): 0.123747
Internal energy at 0 K (Hartree): -437.903046
Internal energy at 298.15 K (Hartree): -437.894603
Enthalpy at 298.15 K (Hartree): -437.893659
Free energy at 298.15 K (Hartree): -437.936071
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1636.2196773561
Atomization energy at 298.15 K (kcal/mol): -1645.142227827
Atomization enthalpy at 298.15 K (kcal/mol): -1654.03214783
Atomization free energy at 298.15 K (kcal/mol): -1527.180575971