Molecule SMILES: CC1(CC1O)OC1CC1
Rotational constants A, B, C (GHz): 3.29788, 0.95845, 0.93297
Dipole moment mu (Debye): 0.9932
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1386.8347
Zero-point vibrational energy (Hartree): 0.179682
Internal energy at 0 K (Hartree): -424.180825
Internal energy at 298.15 K (Hartree): -424.171088
Enthalpy at 298.15 K (Hartree): -424.170144
Free energy at 298.15 K (Hartree): -424.215508
Heat capacity at 298.15 K (cal/mol K): 36.832
Atomization energy at 0 K (kcal/mol): -1958.4474313831
Atomization energy at 298.15 K (kcal/mol): -1971.001376437
Atomization enthalpy at 298.15 K (kcal/mol): -1982.8562764651
Atomization free energy at 298.15 K (kcal/mol): -1817.329442409