Molecule SMILES: CC(O)(COC=N)C#C
Rotational constants A, B, C (GHz): 3.71598, 0.88556, 0.8722
Dipole moment mu (Debye): 3.4875
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1392.9232
Zero-point vibrational energy (Hartree): 0.143679
Internal energy at 0 K (Hartree): -439.042412
Internal energy at 298.15 K (Hartree): -439.032089
Enthalpy at 298.15 K (Hartree): -439.031144
Free energy at 298.15 K (Hartree): -439.077855
Heat capacity at 298.15 K (cal/mol K): 37.144
Atomization energy at 0 K (kcal/mol): -1723.3304767361
Atomization energy at 298.15 K (kcal/mol): -1732.850415775
Atomization enthalpy at 298.15 K (kcal/mol): -1742.925700279
Atomization free energy at 298.15 K (kcal/mol): -1602.4377303411