Molecule SMILES: CC1OC2(C)OC1C=C2
Rotational constants A, B, C (GHz): 2.90415, 1.67312, 1.46306
Dipole moment mu (Debye): 1.4062
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 992.5939
Zero-point vibrational energy (Hartree): 0.15902
Internal energy at 0 K (Hartree): -423.031564
Internal energy at 298.15 K (Hartree): -423.023709
Enthalpy at 298.15 K (Hartree): -423.022765
Free energy at 298.15 K (Hartree): -423.063297
Heat capacity at 298.15 K (cal/mol K): 31.727
Atomization energy at 0 K (kcal/mol): -1865.1274304481
Atomization energy at 298.15 K (kcal/mol): -1877.0852419521
Atomization enthalpy at 298.15 K (kcal/mol): -1887.75414997
Atomization free energy at 298.15 K (kcal/mol): -1735.529251696