Molecule SMILES: CC(C)C1OC(=O)C=C1
Rotational constants A, B, C (GHz): 3.36997, 1.12883, 0.89626
Dipole moment mu (Debye): 4.7192
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1310.2586
Zero-point vibrational energy (Hartree): 0.158785
Internal energy at 0 K (Hartree): -423.086667
Internal energy at 298.15 K (Hartree): -423.077862
Enthalpy at 298.15 K (Hartree): -423.076918
Free energy at 298.15 K (Hartree): -423.12037
Heat capacity at 298.15 K (cal/mol K): 32.901
Atomization energy at 0 K (kcal/mol): -1899.705058875
Atomization energy at 298.15 K (kcal/mol): -1911.066736829
Atomization enthalpy at 298.15 K (kcal/mol): -1921.735644847
Atomization free energy at 298.15 K (kcal/mol): -1771.343072853