Molecule SMILES: CC(O)COC(=O)C#C
Rotational constants A, B, C (GHz): 3.04338, 0.8568, 0.77634
Dipole moment mu (Debye): 1.9584
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1502.7002
Zero-point vibrational energy (Hartree): 0.13235
Internal energy at 0 K (Hartree): -458.953188
Internal energy at 298.15 K (Hartree): -458.943149
Enthalpy at 298.15 K (Hartree): -458.942204
Free energy at 298.15 K (Hartree): -458.989349
Heat capacity at 298.15 K (cal/mol K): 35.264
Atomization energy at 0 K (kcal/mol): -1679.6125522151
Atomization energy at 298.15 K (kcal/mol): -1688.422151066
Atomization enthalpy at 298.15 K (kcal/mol): -1697.9044395651
Atomization free energy at 298.15 K (kcal/mol): -1565.907921415