Molecule SMILES: COC1(C)OCCC1C
Rotational constants A, B, C (GHz): 1.98168, 1.59219, 1.30057
Dipole moment mu (Debye): 0.4832
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1171.4152
Zero-point vibrational energy (Hartree): 0.204516
Internal energy at 0 K (Hartree): -425.44444
Internal energy at 298.15 K (Hartree): -425.434321
Enthalpy at 298.15 K (Hartree): -425.433377
Free energy at 298.15 K (Hartree): -425.479092
Heat capacity at 298.15 K (cal/mol K): 37.643
Atomization energy at 0 K (kcal/mol): -2123.525596504
Atomization energy at 298.15 K (kcal/mol): -2137.616938608
Atomization enthalpy at 298.15 K (kcal/mol): -2150.657830646
Atomization free energy at 298.15 K (kcal/mol): -1969.017192979