Molecule SMILES: CC1(C)OC2OC1C=C2
Rotational constants A, B, C (GHz): 2.82602, 1.79081, 1.57732
Dipole moment mu (Debye): 1.6304
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 943.2821
Zero-point vibrational energy (Hartree): 0.159381
Internal energy at 0 K (Hartree): -423.024522
Internal energy at 298.15 K (Hartree): -423.016876
Enthalpy at 298.15 K (Hartree): -423.015932
Free energy at 298.15 K (Hartree): -423.055922
Heat capacity at 298.15 K (cal/mol K): 31.39
Atomization energy at 0 K (kcal/mol): -1860.70851207
Atomization energy at 298.15 K (kcal/mol): -1872.797472955
Atomization enthalpy at 298.15 K (kcal/mol): -1883.466380973
Atomization free energy at 298.15 K (kcal/mol): -1730.901372821