Molecule SMILES: CC(=O)COC(=N)C#C
Rotational constants A, B, C (GHz): 4.09381, 0.79715, 0.67291
Dipole moment mu (Debye): 1.8699
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1605.3962
Zero-point vibrational energy (Hartree): 0.120006
Internal energy at 0 K (Hartree): -437.866964
Internal energy at 298.15 K (Hartree): -437.856914
Enthalpy at 298.15 K (Hartree): -437.85597
Free energy at 298.15 K (Hartree): -437.904478
Heat capacity at 298.15 K (cal/mol K): 34.156
Atomization energy at 0 K (kcal/mol): -1613.5778976181
Atomization energy at 298.15 K (kcal/mol): -1621.4920411261
Atomization enthalpy at 298.15 K (kcal/mol): -1630.381961129
Atomization free energy at 298.15 K (kcal/mol): -1507.355684134