Molecule SMILES: OCCC12CC1CC2
Rotational constants A, B, C (GHz): 5.12137, 1.08461, 1.01268
Dipole moment mu (Debye): 1.1592
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1212.7716
Zero-point vibrational energy (Hartree): 0.177251
Internal energy at 0 K (Hartree): -348.971819
Internal energy at 298.15 K (Hartree): -348.963448
Enthalpy at 298.15 K (Hartree): -348.962504
Free energy at 298.15 K (Hartree): -349.004938
Heat capacity at 298.15 K (cal/mol K): 31.325
Atomization energy at 0 K (kcal/mol): -1867.81818904
Atomization energy at 298.15 K (kcal/mol): -1880.3407586441
Atomization enthalpy at 298.15 K (kcal/mol): -1891.603290176
Atomization free energy at 298.15 K (kcal/mol): -1735.101918067