Molecule SMILES: O=C1COC2CCCC12
Rotational constants A, B, C (GHz): 2.53235, 1.71118, 1.18071
Dipole moment mu (Debye): 2.0361
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1065.1012
Zero-point vibrational energy (Hartree): 0.161382
Internal energy at 0 K (Hartree): -423.065074
Internal energy at 298.15 K (Hartree): -423.057471
Enthalpy at 298.15 K (Hartree): -423.056526
Free energy at 298.15 K (Hartree): -423.097822
Heat capacity at 298.15 K (cal/mol K): 29.387
Atomization energy at 0 K (kcal/mol): -1886.155257038
Atomization energy at 298.15 K (kcal/mol): -1898.2712008101
Atomization enthalpy at 298.15 K (kcal/mol): -1908.939481319
Atomization free energy at 298.15 K (kcal/mol): -1757.193999921