Molecule SMILES: CC1(OCCO1)COC
Rotational constants A, B, C (GHz): 2.29575, 1.40425, 1.12745
Dipole moment mu (Debye): 1.2342
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1214.2462
Zero-point vibrational energy (Hartree): 0.18087
Internal energy at 0 K (Hartree): -461.356523
Internal energy at 298.15 K (Hartree): -461.346616
Enthalpy at 298.15 K (Hartree): -461.345672
Free energy at 298.15 K (Hartree): -461.391806
Heat capacity at 298.15 K (cal/mol K): 35.175
Atomization energy at 0 K (kcal/mol): -1932.0236549021
Atomization energy at 298.15 K (kcal/mol): -1944.470295917
Atomization enthalpy at 298.15 K (kcal/mol): -1956.325195945
Atomization free energy at 298.15 K (kcal/mol): -1791.026147656