Molecule SMILES: COCC1OC11CCC1
Rotational constants A, B, C (GHz): 4.49649, 0.7742, 0.72856
Dipole moment mu (Debye): 2.489
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1642.5512
Zero-point vibrational energy (Hartree): 0.180678
Internal energy at 0 K (Hartree): -424.183525
Internal energy at 298.15 K (Hartree): -424.173964
Enthalpy at 298.15 K (Hartree): -424.17302
Free energy at 298.15 K (Hartree): -424.21882
Heat capacity at 298.15 K (cal/mol K): 34.525
Atomization energy at 0 K (kcal/mol): -1960.141705683
Atomization energy at 298.15 K (kcal/mol): -1972.806092321
Atomization enthalpy at 298.15 K (kcal/mol): -1984.660992349
Atomization free energy at 298.15 K (kcal/mol): -1819.407752217