Molecule SMILES: O=C1OCCC11CCO1
Rotational constants A, B, C (GHz): 2.75492, 1.64509, 1.26787
Dipole moment mu (Debye): 4.0963
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1015.7253
Zero-point vibrational energy (Hartree): 0.137129
Internal energy at 0 K (Hartree): -458.98805
Internal energy at 298.15 K (Hartree): -458.980349
Enthalpy at 298.15 K (Hartree): -458.979405
Free energy at 298.15 K (Hartree): -459.020782
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -1701.4887709731
Atomization energy at 298.15 K (kcal/mol): -1711.7654858661
Atomization enthalpy at 298.15 K (kcal/mol): -1721.248401874
Atomization free energy at 298.15 K (kcal/mol): -1585.632411812