Molecule SMILES: O=C1CCCC2OC12
Rotational constants A, B, C (GHz): 3.11433, 2.2518, 1.54069
Dipole moment mu (Debye): 3.1272
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 831.0393
Zero-point vibrational energy (Hartree): 0.132069
Internal energy at 0 K (Hartree): -383.75525
Internal energy at 298.15 K (Hartree): -383.74855
Enthalpy at 298.15 K (Hartree): -383.747606
Free energy at 298.15 K (Hartree): -383.786183
Heat capacity at 298.15 K (cal/mol K): 25.757
Atomization energy at 0 K (kcal/mol): -1595.928579484
Atomization energy at 298.15 K (kcal/mol): -1605.944878142
Atomization enthalpy at 298.15 K (kcal/mol): -1614.835425654
Atomization free energy at 298.15 K (kcal/mol): -1488.326473709