Molecule SMILES: CC1OCC(C=O)=C1C
Rotational constants A, B, C (GHz): 2.76206, 1.23743, 0.91083
Dipole moment mu (Debye): 3.872
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1290.1962
Zero-point vibrational energy (Hartree): 0.157341
Internal energy at 0 K (Hartree): -423.056312
Internal energy at 298.15 K (Hartree): -423.046857
Enthalpy at 298.15 K (Hartree): -423.045913
Free energy at 298.15 K (Hartree): -423.09091
Heat capacity at 298.15 K (cal/mol K): 33.777
Atomization energy at 0 K (kcal/mol): -1880.6570231801
Atomization energy at 298.15 K (kcal/mol): -1891.6108202841
Atomization enthalpy at 298.15 K (kcal/mol): -1902.279728302
Atomization free energy at 298.15 K (kcal/mol): -1752.8566577131