Molecule SMILES: CC(OCC=O)C#C
Rotational constants A, B, C (GHz): 4.91706, 0.91484, 0.79712
Dipole moment mu (Debye): 2.7718
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1367.4051
Zero-point vibrational energy (Hartree): 0.125562
Internal energy at 0 K (Hartree): -383.696987
Internal energy at 298.15 K (Hartree): -383.687548
Enthalpy at 298.15 K (Hartree): -383.686603
Free energy at 298.15 K (Hartree): -383.732371
Heat capacity at 298.15 K (cal/mol K): 32.045
Atomization energy at 0 K (kcal/mol): -1559.368022617
Atomization energy at 298.15 K (kcal/mol): -1567.665574124
Atomization enthalpy at 298.15 K (kcal/mol): -1576.555494127
Atomization free energy at 298.15 K (kcal/mol): -1454.558959401