Molecule SMILES: OCC12CC3CCC1C23
Rotational constants A, B, C (GHz): 3.37851, 1.24956, 1.15905
Dipole moment mu (Debye): 1.5816
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1158.3739
Zero-point vibrational energy (Hartree): 0.184767
Internal energy at 0 K (Hartree): -387.070377
Internal energy at 298.15 K (Hartree): -387.062359
Enthalpy at 298.15 K (Hartree): -387.061414
Free energy at 298.15 K (Hartree): -387.102994
Heat capacity at 298.15 K (cal/mol K): 31.866
Atomization energy at 0 K (kcal/mol): -2025.8161701141
Atomization energy at 298.15 K (kcal/mol): -2039.449430648
Atomization enthalpy at 298.15 K (kcal/mol): -2051.303703167
Atomization free energy at 298.15 K (kcal/mol): -1883.657771218