Molecule SMILES: CCCOC1CCC1C
Rotational constants A, B, C (GHz): 3.7701, 0.72024, 0.64958
Dipole moment mu (Debye): 0.8481
Isotropic polarizability alpha (Bohr^3): 90.37
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1868.3416
Zero-point vibrational energy (Hartree): 0.227592
Internal energy at 0 K (Hartree): -389.484925
Internal energy at 298.15 K (Hartree): -389.474172
Enthalpy at 298.15 K (Hartree): -389.473228
Free energy at 298.15 K (Hartree): -389.521744
Heat capacity at 298.15 K (cal/mol K): 38.933
Atomization energy at 0 K (kcal/mol): -2285.263531218
Atomization energy at 298.15 K (kcal/mol): -2300.734765613
Atomization enthalpy at 298.15 K (kcal/mol): -2314.961649661
Atomization free energy at 298.15 K (kcal/mol): -2119.000001596