Molecule SMILES: C1OC11COC2CCC12
Rotational constants A, B, C (GHz): 3.02525, 1.54965, 1.23726
Dipole moment mu (Debye): 2.4568
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1047.9511
Zero-point vibrational energy (Hartree): 0.160361
Internal energy at 0 K (Hartree): -422.99537
Internal energy at 298.15 K (Hartree): -422.987859
Enthalpy at 298.15 K (Hartree): -422.986915
Free energy at 298.15 K (Hartree): -423.02764
Heat capacity at 298.15 K (cal/mol K): 29.54
Atomization energy at 0 K (kcal/mol): -1842.415369702
Atomization energy at 298.15 K (kcal/mol): -1854.589044302
Atomization enthalpy at 298.15 K (kcal/mol): -1865.25795232
Atomization free energy at 298.15 K (kcal/mol): -1713.1541632831