Molecule SMILES: C1C2CCOCC1C=C2
Rotational constants A, B, C (GHz): 2.28524, 2.0198, 1.50031
Dipole moment mu (Debye): 1.1002
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 983.8251
Zero-point vibrational energy (Hartree): 0.186824
Internal energy at 0 K (Hartree): -387.102895
Internal energy at 298.15 K (Hartree): -387.095811
Enthalpy at 298.15 K (Hartree): -387.094867
Free energy at 298.15 K (Hartree): -387.133896
Heat capacity at 298.15 K (cal/mol K): 29.893
Atomization energy at 0 K (kcal/mol): -2046.221507776
Atomization energy at 298.15 K (kcal/mol): -2060.4408617161
Atomization enthalpy at 298.15 K (kcal/mol): -2072.295761744
Atomization free energy at 298.15 K (kcal/mol): -1903.049054336