Molecule SMILES: CC1CC2OCC1C2O
Rotational constants A, B, C (GHz): 2.2119, 1.75923, 1.42517
Dipole moment mu (Debye): 0.9951
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1040.1786
Zero-point vibrational energy (Hartree): 0.184735
Internal energy at 0 K (Hartree): -424.235313
Internal energy at 298.15 K (Hartree): -424.227266
Enthalpy at 298.15 K (Hartree): -424.226322
Free energy at 298.15 K (Hartree): -424.267384
Heat capacity at 298.15 K (cal/mol K): 32.498
Atomization energy at 0 K (kcal/mol): -1992.6391417751
Atomization energy at 298.15 K (kcal/mol): -2006.253577039
Atomization enthalpy at 298.15 K (kcal/mol): -2018.108477067
Atomization free energy at 298.15 K (kcal/mol): -1849.882099293