Molecule SMILES: CCC1CC2COC12
Rotational constants A, B, C (GHz): 4.21075, 1.45115, 1.3005
Dipole moment mu (Debye): 1.62
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1032.9365
Zero-point vibrational energy (Hartree): 0.17781
Internal energy at 0 K (Hartree): -348.973984
Internal energy at 298.15 K (Hartree): -348.966178
Enthalpy at 298.15 K (Hartree): -348.965234
Free energy at 298.15 K (Hartree): -349.006361
Heat capacity at 298.15 K (cal/mol K): 29.58
Atomization energy at 0 K (kcal/mol): -1869.176746025
Atomization energy at 298.15 K (kcal/mol): -1882.0538582141
Atomization enthalpy at 298.15 K (kcal/mol): -1893.316389746
Atomization free energy at 298.15 K (kcal/mol): -1735.9948633741