Molecule SMILES: OCC12CC1C1CC2C1
Rotational constants A, B, C (GHz): 3.09937, 1.39455, 1.24786
Dipole moment mu (Debye): 1.3675
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1098.4657
Zero-point vibrational energy (Hartree): 0.184867
Internal energy at 0 K (Hartree): -387.044594
Internal energy at 298.15 K (Hartree): -387.036887
Enthalpy at 298.15 K (Hartree): -387.035943
Free energy at 298.15 K (Hartree): -387.076679
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -2009.6371055671
Atomization energy at 298.15 K (kcal/mol): -2023.4655214
Atomization enthalpy at 298.15 K (kcal/mol): -2035.320421428
Atomization free energy at 298.15 K (kcal/mol): -1867.1448718831