Molecule SMILES: CC1(CCO1)C1(O)CC1
Rotational constants A, B, C (GHz): 2.43134, 1.50037, 1.31772
Dipole moment mu (Debye): 1.2342
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1101.432
Zero-point vibrational energy (Hartree): 0.179961
Internal energy at 0 K (Hartree): -424.194423
Internal energy at 298.15 K (Hartree): -424.184672
Enthalpy at 298.15 K (Hartree): -424.183728
Free energy at 298.15 K (Hartree): -424.229178
Heat capacity at 298.15 K (cal/mol K): 36.392
Atomization energy at 0 K (kcal/mol): -1966.980298765
Atomization energy at 298.15 K (kcal/mol): -1979.525458693
Atomization enthalpy at 298.15 K (kcal/mol): -1991.380358721
Atomization free energy at 298.15 K (kcal/mol): -1825.907490439