Molecule SMILES: CC1(O)C2OCCC12C
Rotational constants A, B, C (GHz): 2.31128, 1.62773, 1.27644
Dipole moment mu (Debye): 0.4233
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1099.8513
Zero-point vibrational energy (Hartree): 0.181349
Internal energy at 0 K (Hartree): -424.215995
Internal energy at 298.15 K (Hartree): -424.206716
Enthalpy at 298.15 K (Hartree): -424.205772
Free energy at 298.15 K (Hartree): -424.24921
Heat capacity at 298.15 K (cal/mol K): 35.835
Atomization energy at 0 K (kcal/mol): -1980.5169229131
Atomization energy at 298.15 K (kcal/mol): -1993.358267089
Atomization enthalpy at 298.15 K (kcal/mol): -2005.213167117
Atomization free energy at 298.15 K (kcal/mol): -1838.477750727