Molecule SMILES: CCC1(COC1)OCC
Rotational constants A, B, C (GHz): 1.93682, 1.28739, 0.9203
Dipole moment mu (Debye): 1.2327
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1408.8365
Zero-point vibrational energy (Hartree): 0.20362
Internal energy at 0 K (Hartree): -425.402215
Internal energy at 298.15 K (Hartree): -425.391769
Enthalpy at 298.15 K (Hartree): -425.390825
Free energy at 298.15 K (Hartree): -425.438641
Heat capacity at 298.15 K (cal/mol K): 37.595
Atomization energy at 0 K (kcal/mol): -2097.0290289791
Atomization energy at 298.15 K (kcal/mol): -2110.9151756401
Atomization enthalpy at 298.15 K (kcal/mol): -2123.956067678
Atomization free energy at 298.15 K (kcal/mol): -1943.63382642