Molecule SMILES: CC(OCC(N)=O)C#C
Rotational constants A, B, C (GHz): 3.97436, 0.79752, 0.78584
Dipole moment mu (Debye): 2.9698
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1492.4984
Zero-point vibrational energy (Hartree): 0.144317
Internal energy at 0 K (Hartree): -439.072493
Internal energy at 298.15 K (Hartree): -439.06218
Enthalpy at 298.15 K (Hartree): -439.061236
Free energy at 298.15 K (Hartree): -439.108886
Heat capacity at 298.15 K (cal/mol K): 36.88
Atomization energy at 0 K (kcal/mol): -1742.2065749651
Atomization energy at 298.15 K (kcal/mol): -1751.732789094
Atomization enthalpy at 298.15 K (kcal/mol): -1761.808701107
Atomization free energy at 298.15 K (kcal/mol): -1621.9099621201