Molecule SMILES: C1C2C3C4OCC2C1C34
Rotational constants A, B, C (GHz): 3.14237, 2.03304, 1.67106
Dipole moment mu (Debye): 1.4744
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 869.7513
Zero-point vibrational energy (Hartree): 0.163921
Internal energy at 0 K (Hartree): -385.858028
Internal energy at 298.15 K (Hartree): -385.852032
Enthalpy at 298.15 K (Hartree): -385.851088
Free energy at 298.15 K (Hartree): -385.888159
Heat capacity at 298.15 K (cal/mol K): 26.112
Atomization energy at 0 K (kcal/mol): -1892.907881387
Atomization energy at 298.15 K (kcal/mol): -1906.0328596311
Atomization enthalpy at 298.15 K (kcal/mol): -1916.701767649
Atomization free energy at 298.15 K (kcal/mol): -1762.560456889