Molecule SMILES: C1OC1C12CC1COC2
Rotational constants A, B, C (GHz): 3.99525, 1.17935, 1.06368
Dipole moment mu (Debye): 0.9629
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 1163.5903
Zero-point vibrational energy (Hartree): 0.160341
Internal energy at 0 K (Hartree): -422.992107
Internal energy at 298.15 K (Hartree): -422.984348
Enthalpy at 298.15 K (Hartree): -422.983404
Free energy at 298.15 K (Hartree): -423.024623
Heat capacity at 298.15 K (cal/mol K): 29.961
Atomization energy at 0 K (kcal/mol): -1840.367807835
Atomization energy at 298.15 K (kcal/mol): -1852.385860203
Atomization enthalpy at 298.15 K (kcal/mol): -1863.054768221
Atomization free energy at 298.15 K (kcal/mol): -1711.2609686301