Molecule SMILES: CCOC1CC2COC12
Rotational constants A, B, C (GHz): 3.88892, 0.94123, 0.86742
Dipole moment mu (Debye): 2.5115
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1437.1729
Zero-point vibrational energy (Hartree): 0.181973
Internal energy at 0 K (Hartree): -424.179446
Internal energy at 298.15 K (Hartree): -424.170483
Enthalpy at 298.15 K (Hartree): -424.169539
Free energy at 298.15 K (Hartree): -424.214121
Heat capacity at 298.15 K (cal/mol K): 32.916
Atomization energy at 0 K (kcal/mol): -1957.5820964721
Atomization energy at 298.15 K (kcal/mol): -1970.621733492
Atomization enthalpy at 298.15 K (kcal/mol): -1982.47663352
Atomization free energy at 298.15 K (kcal/mol): -1816.4590874261