Molecule SMILES: CC1=CC2OCC2C1
Rotational constants A, B, C (GHz): 4.45986, 1.64877, 1.41519
Dipole moment mu (Debye): 2.2169
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 932.4385
Zero-point vibrational energy (Hartree): 0.155139
Internal energy at 0 K (Hartree): -347.804495
Internal energy at 298.15 K (Hartree): -347.797357
Enthalpy at 298.15 K (Hartree): -347.796412
Free energy at 298.15 K (Hartree): -347.835864
Heat capacity at 298.15 K (cal/mol K): 27.399
Atomization energy at 0 K (kcal/mol): -1763.163493038
Atomization energy at 298.15 K (kcal/mol): -1774.682675751
Atomization enthalpy at 298.15 K (kcal/mol): -1784.758587764
Atomization free energy at 298.15 K (kcal/mol): -1642.7200430871