Molecule SMILES: C1OC2CC1CCO2
Rotational constants A, B, C (GHz): 2.95566, 2.61004, 2.14205
Dipole moment mu (Debye): 2.3341
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 744.7924
Zero-point vibrational energy (Hartree): 0.15812
Internal energy at 0 K (Hartree): -384.958391
Internal energy at 298.15 K (Hartree): -384.952355
Enthalpy at 298.15 K (Hartree): -384.95141
Free energy at 298.15 K (Hartree): -384.988188
Heat capacity at 298.15 K (cal/mol K): 25.045
Atomization energy at 0 K (kcal/mol): -1723.0587653391
Atomization energy at 298.15 K (kcal/mol): -1735.2688354611
Atomization enthalpy at 298.15 K (kcal/mol): -1745.344747474
Atomization free energy at 298.15 K (kcal/mol): -1601.372847568