Molecule SMILES: CCOCC1C2CC1C2
Rotational constants A, B, C (GHz): 4.88301, 0.71687, 0.70286
Dipole moment mu (Debye): 0.8652
Isotropic polarizability alpha (Bohr^3): 88.25
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 1744.8615
Zero-point vibrational energy (Hartree): 0.206017
Internal energy at 0 K (Hartree): -388.230335
Internal energy at 298.15 K (Hartree): -388.221132
Enthalpy at 298.15 K (Hartree): -388.220188
Free energy at 298.15 K (Hartree): -388.265527
Heat capacity at 298.15 K (cal/mol K): 34.326
Atomization energy at 0 K (kcal/mol): -2125.8486348221
Atomization energy at 298.15 K (kcal/mol): -2140.515402679
Atomization enthalpy at 298.15 K (kcal/mol): -2153.556294717
Atomization free energy at 298.15 K (kcal/mol): -1971.935109829