Molecule SMILES: CCC1OCC2(CC2)O1
Rotational constants A, B, C (GHz): 4.30175, 0.98889, 0.89754
Dipole moment mu (Debye): 0.9651
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1388.6
Zero-point vibrational energy (Hartree): 0.181871
Internal energy at 0 K (Hartree): -424.220486
Internal energy at 298.15 K (Hartree): -424.211396
Enthalpy at 298.15 K (Hartree): -424.210452
Free energy at 298.15 K (Hartree): -424.254973
Heat capacity at 298.15 K (cal/mol K): 33.893
Atomization energy at 0 K (kcal/mol): -1983.3350658321
Atomization energy at 298.15 K (kcal/mol): -1996.295009209
Atomization enthalpy at 298.15 K (kcal/mol): -2008.149909237
Atomization free energy at 298.15 K (kcal/mol): -1842.094085094