Molecule SMILES: CCOC1COCC1C
Rotational constants A, B, C (GHz): 2.40955, 1.12874, 0.89923
Dipole moment mu (Debye): 1.9054
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1425.8801
Zero-point vibrational energy (Hartree): 0.205035
Internal energy at 0 K (Hartree): -425.42964
Internal energy at 298.15 K (Hartree): -425.419532
Enthalpy at 298.15 K (Hartree): -425.418587
Free energy at 298.15 K (Hartree): -425.465442
Heat capacity at 298.15 K (cal/mol K): 36.411
Atomization energy at 0 K (kcal/mol): -2114.2384633041
Atomization energy at 298.15 K (kcal/mol): -2128.336708007
Atomization enthalpy at 298.15 K (kcal/mol): -2141.376972536
Atomization free energy at 298.15 K (kcal/mol): -1960.451695129