Molecule SMILES: C1C2OC1C1CCCC21
Rotational constants A, B, C (GHz): 3.36474, 1.53702, 1.35212
Dipole moment mu (Debye): 1.7479
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1025.3172
Zero-point vibrational energy (Hartree): 0.18716
Internal energy at 0 K (Hartree): -387.084407
Internal energy at 298.15 K (Hartree): -387.077712
Enthalpy at 298.15 K (Hartree): -387.076768
Free energy at 298.15 K (Hartree): -387.115231
Heat capacity at 298.15 K (cal/mol K): 28.718
Atomization energy at 0 K (kcal/mol): -2034.620121384
Atomization energy at 298.15 K (kcal/mol): -2049.083576325
Atomization enthalpy at 298.15 K (kcal/mol): -2060.938476353
Atomization free energy at 298.15 K (kcal/mol): -1891.336598851