Molecule SMILES: CCC1(COC1)OC
Rotational constants A, B, C (GHz): 2.37502, 1.9608, 1.36322
Dipole moment mu (Debye): 1.0989
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1010.2844
Zero-point vibrational energy (Hartree): 0.175405
Internal energy at 0 K (Hartree): -386.108473
Internal energy at 298.15 K (Hartree): -386.099383
Enthalpy at 298.15 K (Hartree): -386.098439
Free energy at 298.15 K (Hartree): -386.142474
Heat capacity at 298.15 K (cal/mol K): 32.609
Atomization energy at 0 K (kcal/mol): -1816.8939511631
Atomization energy at 298.15 K (kcal/mol): -1828.964714287
Atomization enthalpy at 298.15 K (kcal/mol): -1840.227245819
Atomization free energy at 298.15 K (kcal/mol): -1684.475119456