Molecule SMILES: CC1CCCOCC1
Rotational constants A, B, C (GHz): 3.19786, 1.6661, 1.22116
Dipole moment mu (Debye): 1.2271
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1067.2697
Zero-point vibrational energy (Hartree): 0.202304
Internal energy at 0 K (Hartree): -350.217462
Internal energy at 298.15 K (Hartree): -350.209271
Enthalpy at 298.15 K (Hartree): -350.208327
Free energy at 298.15 K (Hartree): -350.249645
Heat capacity at 298.15 K (cal/mol K): 31.916
Atomization energy at 0 K (kcal/mol): -2021.6187624131
Atomization energy at 298.15 K (kcal/mol): -2036.0313891251
Atomization enthalpy at 298.15 K (kcal/mol): -2048.479912667
Atomization free energy at 298.15 K (kcal/mol): -1874.944181244