Molecule SMILES: OCC1(CCO1)C1CC1
Rotational constants A, B, C (GHz): 2.56364, 1.39452, 1.12258
Dipole moment mu (Debye): 1.5928
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1174.9903
Zero-point vibrational energy (Hartree): 0.182397
Internal energy at 0 K (Hartree): -424.193764
Internal energy at 298.15 K (Hartree): -424.184717
Enthalpy at 298.15 K (Hartree): -424.183773
Free energy at 298.15 K (Hartree): -424.227693
Heat capacity at 298.15 K (cal/mol K): 34.333
Atomization energy at 0 K (kcal/mol): -1966.566770334
Atomization energy at 298.15 K (kcal/mol): -1979.553696598
Atomization enthalpy at 298.15 K (kcal/mol): -1991.408596626
Atomization free energy at 298.15 K (kcal/mol): -1824.975639574