Molecule SMILES: CCC1OCC1CO
Rotational constants A, B, C (GHz): 3.78457, 1.2286, 1.01098
Dipole moment mu (Debye): 2.1622
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1203.5427
Zero-point vibrational energy (Hartree): 0.17621
Internal energy at 0 K (Hartree): -386.117795
Internal energy at 298.15 K (Hartree): -386.108622
Enthalpy at 298.15 K (Hartree): -386.107678
Free energy at 298.15 K (Hartree): -386.152169
Heat capacity at 298.15 K (cal/mol K): 32.551
Atomization energy at 0 K (kcal/mol): -1822.7435900611
Atomization energy at 298.15 K (kcal/mol): -1834.762269938
Atomization enthalpy at 298.15 K (kcal/mol): -1846.02480147
Atomization free energy at 298.15 K (kcal/mol): -1690.558819211