Molecule SMILES: CCC1(COC)CCO1
Rotational constants A, B, C (GHz): 2.12753, 1.23578, 0.9337
Dipole moment mu (Debye): 2.1818
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1394.9265
Zero-point vibrational energy (Hartree): 0.203686
Internal energy at 0 K (Hartree): -425.4019
Internal energy at 298.15 K (Hartree): -425.391435
Enthalpy at 298.15 K (Hartree): -425.390491
Free energy at 298.15 K (Hartree): -425.437992
Heat capacity at 298.15 K (cal/mol K): 37.476
Atomization energy at 0 K (kcal/mol): -2096.8313636441
Atomization energy at 298.15 K (kcal/mol): -2110.705587634
Atomization enthalpy at 298.15 K (kcal/mol): -2123.746479672
Atomization free energy at 298.15 K (kcal/mol): -1943.226573079