Molecule SMILES: OCC1CC2(CC2)O1
Rotational constants A, B, C (GHz): 4.98104, 1.26018, 1.17325
Dipole moment mu (Debye): 2.4312
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1069.5403
Zero-point vibrational energy (Hartree): 0.15334
Internal energy at 0 K (Hartree): -384.902174
Internal energy at 298.15 K (Hartree): -384.894301
Enthalpy at 298.15 K (Hartree): -384.893356
Free energy at 298.15 K (Hartree): -384.934852
Heat capacity at 298.15 K (cal/mol K): 29.757
Atomization energy at 0 K (kcal/mol): -1687.7820918861
Atomization energy at 298.15 K (kcal/mol): -1698.8394279751
Atomization enthalpy at 298.15 K (kcal/mol): -1708.915339988
Atomization free energy at 298.15 K (kcal/mol): -1567.9040275441