Molecule SMILES: CCC1OCC(O)C1C
Rotational constants A, B, C (GHz): 2.1303, 1.38536, 1.11971
Dipole moment mu (Debye): 1.8197
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1255.6503
Zero-point vibrational energy (Hartree): 0.205337
Internal energy at 0 K (Hartree): -425.437688
Internal energy at 298.15 K (Hartree): -425.427706
Enthalpy at 298.15 K (Hartree): -425.426762
Free energy at 298.15 K (Hartree): -425.472336
Heat capacity at 298.15 K (cal/mol K): 37.397
Atomization energy at 0 K (kcal/mol): -2119.2886557361
Atomization energy at 298.15 K (kcal/mol): -2133.465966573
Atomization enthalpy at 298.15 K (kcal/mol): -2146.506858611
Atomization free energy at 298.15 K (kcal/mol): -1964.777742175