Molecule SMILES: CC1CC2OCC=C2C1
Rotational constants A, B, C (GHz): 3.8147, 1.18317, 0.99277
Dipole moment mu (Debye): 1.7133
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1254.7665
Zero-point vibrational energy (Hartree): 0.184358
Internal energy at 0 K (Hartree): -387.108264
Internal energy at 298.15 K (Hartree): -387.100146
Enthalpy at 298.15 K (Hartree): -387.099202
Free energy at 298.15 K (Hartree): -387.141072
Heat capacity at 298.15 K (cal/mol K): 31.805
Atomization energy at 0 K (kcal/mol): -2049.5906035971
Atomization energy at 298.15 K (kcal/mol): -2063.1611132311
Atomization enthalpy at 298.15 K (kcal/mol): -2075.016013259
Atomization free energy at 298.15 K (kcal/mol): -1907.5520589201