Molecule SMILES: CC1OC2OCC1C2C
Rotational constants A, B, C (GHz): 2.32747, 1.76507, 1.44787
Dipole moment mu (Debye): 2.3981
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1037.4168
Zero-point vibrational energy (Hartree): 0.184379
Internal energy at 0 K (Hartree): -424.242081
Internal energy at 298.15 K (Hartree): -424.234048
Enthalpy at 298.15 K (Hartree): -424.233104
Free energy at 298.15 K (Hartree): -424.274207
Heat capacity at 298.15 K (cal/mol K): 32.108
Atomization energy at 0 K (kcal/mol): -1996.886122687
Atomization energy at 298.15 K (kcal/mol): -2010.509343077
Atomization enthalpy at 298.15 K (kcal/mol): -2022.364243105
Atomization free energy at 298.15 K (kcal/mol): -1854.1635932