Molecule SMILES: CC(O)COC(=N)C#C
Rotational constants A, B, C (GHz): 3.73028, 0.76276, 0.66689
Dipole moment mu (Debye): 2.0241
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1655.7664
Zero-point vibrational energy (Hartree): 0.144382
Internal energy at 0 K (Hartree): -439.051411
Internal energy at 298.15 K (Hartree): -439.041166
Enthalpy at 298.15 K (Hartree): -439.040222
Free energy at 298.15 K (Hartree): -439.087465
Heat capacity at 298.15 K (cal/mol K): 36.476
Atomization energy at 0 K (kcal/mol): -1728.977430227
Atomization energy at 298.15 K (kcal/mol): -1738.546314968
Atomization enthalpy at 298.15 K (kcal/mol): -1748.6222269811
Atomization free energy at 298.15 K (kcal/mol): -1608.468091831