Molecule SMILES: OCC12CC1CC21CC1
Rotational constants A, B, C (GHz): 2.05975, 1.73504, 1.24006
Dipole moment mu (Debye): 1.4171
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1118.5093
Zero-point vibrational energy (Hartree): 0.182249
Internal energy at 0 K (Hartree): -387.039328
Internal energy at 298.15 K (Hartree): -387.030552
Enthalpy at 298.15 K (Hartree): -387.029608
Free energy at 298.15 K (Hartree): -387.072525
Heat capacity at 298.15 K (cal/mol K): 34.29
Atomization energy at 0 K (kcal/mol): -2006.3326431731
Atomization energy at 298.15 K (kcal/mol): -2019.4902518851
Atomization enthalpy at 298.15 K (kcal/mol): -2031.345151913
Atomization free energy at 298.15 K (kcal/mol): -1864.538199497