Molecule SMILES: CC12OCC1C21CCO1
Rotational constants A, B, C (GHz): 2.85724, 1.50372, 1.23484
Dipole moment mu (Debye): 1.1286
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1079.9808
Zero-point vibrational energy (Hartree): 0.158415
Internal energy at 0 K (Hartree): -422.960929
Internal energy at 298.15 K (Hartree): -422.952602
Enthalpy at 298.15 K (Hartree): -422.951658
Free energy at 298.15 K (Hartree): -422.993815
Heat capacity at 298.15 K (cal/mol K): 31.551
Atomization energy at 0 K (kcal/mol): -1820.8033322331
Atomization energy at 298.15 K (kcal/mol): -1832.4649594891
Atomization enthalpy at 298.15 K (kcal/mol): -1843.133867507
Atomization free energy at 298.15 K (kcal/mol): -1691.928671358