Molecule SMILES: OC1CC2C3OCC1C23
Rotational constants A, B, C (GHz): 2.78848, 1.81142, 1.47916
Dipole moment mu (Debye): 2.1381
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 944.1233
Zero-point vibrational energy (Hartree): 0.162337
Internal energy at 0 K (Hartree): -423.020227
Internal energy at 298.15 K (Hartree): -423.013182
Enthalpy at 298.15 K (Hartree): -423.012238
Free energy at 298.15 K (Hartree): -423.051429
Heat capacity at 298.15 K (cal/mol K): 29.015
Atomization energy at 0 K (kcal/mol): -1858.013360915
Atomization energy at 298.15 K (kcal/mol): -1870.479454709
Atomization enthalpy at 298.15 K (kcal/mol): -1881.148362727
Atomization free energy at 298.15 K (kcal/mol): -1728.0819748841