Molecule SMILES: CCOC1CCCCO1
Rotational constants A, B, C (GHz): 4.01944, 0.87687, 0.76094
Dipole moment mu (Debye): 1.3853
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1587.0224
Zero-point vibrational energy (Hartree): 0.206536
Internal energy at 0 K (Hartree): -425.444556
Internal energy at 298.15 K (Hartree): -425.43519
Enthalpy at 298.15 K (Hartree): -425.434245
Free energy at 298.15 K (Hartree): -425.479177
Heat capacity at 298.15 K (cal/mol K): 35.211
Atomization energy at 0 K (kcal/mol): -2123.598387548
Atomization energy at 298.15 K (kcal/mol): -2138.1622439291
Atomization enthalpy at 298.15 K (kcal/mol): -2151.202508458
Atomization free energy at 298.15 K (kcal/mol): -1969.070531244