Molecule SMILES: OCC12CCC1CC2
Rotational constants A, B, C (GHz): 3.33357, 1.73856, 1.42052
Dipole moment mu (Debye): 1.3844
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 960.702
Zero-point vibrational energy (Hartree): 0.177548
Internal energy at 0 K (Hartree): -348.973882
Internal energy at 298.15 K (Hartree): -348.965754
Enthalpy at 298.15 K (Hartree): -348.96481
Free energy at 298.15 K (Hartree): -349.007217
Heat capacity at 298.15 K (cal/mol K): 30.593
Atomization energy at 0 K (kcal/mol): -1869.112740107
Atomization energy at 298.15 K (kcal/mol): -1881.7877943981
Atomization enthalpy at 298.15 K (kcal/mol): -1893.05032593
Atomization free energy at 298.15 K (kcal/mol): -1736.532011078