Molecule SMILES: O=C1C2CCC11OCC21
Rotational constants A, B, C (GHz): 2.47599, 1.9852, 1.6232
Dipole moment mu (Debye): 3.6325
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 900.5804
Zero-point vibrational energy (Hartree): 0.137649
Internal energy at 0 K (Hartree): -421.768188
Internal energy at 298.15 K (Hartree): -421.761415
Enthalpy at 298.15 K (Hartree): -421.760471
Free energy at 298.15 K (Hartree): -421.799114
Heat capacity at 298.15 K (cal/mol K): 27.497
Atomization energy at 0 K (kcal/mol): -1700.1992399781
Atomization energy at 298.15 K (kcal/mol): -1711.0589107321
Atomization enthalpy at 298.15 K (kcal/mol): -1720.54182674
Atomization free energy at 298.15 K (kcal/mol): -1583.465623235