Molecule SMILES: C1C2OCC=CC12
Rotational constants A, B, C (GHz): 4.22124, 3.39283, 2.28783
Dipole moment mu (Debye): 1.0772
Isotropic polarizability alpha (Bohr^3): 61.38
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 612.3133
Zero-point vibrational energy (Hartree): 0.127035
Internal energy at 0 K (Hartree): -308.499978
Internal energy at 298.15 K (Hartree): -308.494276
Enthalpy at 298.15 K (Hartree): -308.493332
Free energy at 298.15 K (Hartree): -308.529167
Heat capacity at 298.15 K (cal/mol K): 22.627
Atomization energy at 0 K (kcal/mol): -1476.267005747
Atomization energy at 298.15 K (kcal/mol): -1486.021005643
Atomization enthalpy at 298.15 K (kcal/mol): -1494.319184659
Atomization free energy at 298.15 K (kcal/mol): -1376.953666353