Molecule SMILES: O=COC1C=CC2OC12
Rotational constants A, B, C (GHz): 4.41246, 1.02412, 0.90976
Dipole moment mu (Debye): 5.1376
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1233.0725
Zero-point vibrational energy (Hartree): 0.11199
Internal energy at 0 K (Hartree): -457.755779
Internal energy at 298.15 K (Hartree): -457.7482
Enthalpy at 298.15 K (Hartree): -457.747256
Free energy at 298.15 K (Hartree): -457.789048
Heat capacity at 298.15 K (cal/mol K): 27.53
Atomization energy at 0 K (kcal/mol): -1556.0792479481
Atomization energy at 298.15 K (kcal/mol): -1564.655413451
Atomization enthalpy at 298.15 K (kcal/mol): -1572.952337449
Atomization free energy at 298.15 K (kcal/mol): -1453.9308228921