Molecule SMILES: OC1C2CC1OC2
Rotational constants A, B, C (GHz): 5.19766, 2.51052, 2.45803
Dipole moment mu (Debye): 0.8502
Isotropic polarizability alpha (Bohr^3): 56.03
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 614.6541
Zero-point vibrational energy (Hartree): 0.126921
Internal energy at 0 K (Hartree): -345.619567
Internal energy at 298.15 K (Hartree): -345.61389
Enthalpy at 298.15 K (Hartree): -345.612945
Free energy at 298.15 K (Hartree): -345.648645
Heat capacity at 298.15 K (cal/mol K): 22.801
Atomization energy at 0 K (kcal/mol): -1414.6343267851
Atomization energy at 298.15 K (kcal/mol): -1424.4033868971
Atomization enthalpy at 298.15 K (kcal/mol): -1432.700938404
Atomization free energy at 298.15 K (kcal/mol): -1314.99531022