Molecule SMILES: O=C1CCC11OC2CC12
Rotational constants A, B, C (GHz): 3.00043, 1.5496, 1.2829
Dipole moment mu (Debye): 3.3808
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1018.1989
Zero-point vibrational energy (Hartree): 0.13499
Internal energy at 0 K (Hartree): -421.784407
Internal energy at 298.15 K (Hartree): -421.776811
Enthalpy at 298.15 K (Hartree): -421.775867
Free energy at 298.15 K (Hartree): -421.816695
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1710.376808449
Atomization energy at 298.15 K (kcal/mol): -1720.7200392961
Atomization enthalpy at 298.15 K (kcal/mol): -1730.202955304
Atomization free energy at 298.15 K (kcal/mol): -1594.4978589641