Molecule SMILES: OCC12CC3CC3C1O2
Rotational constants A, B, C (GHz): 3.89532, 1.22348, 1.11337
Dipole moment mu (Debye): 1.8417
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1137.7854
Zero-point vibrational energy (Hartree): 0.160274
Internal energy at 0 K (Hartree): -423.000262
Internal energy at 298.15 K (Hartree): -422.992434
Enthalpy at 298.15 K (Hartree): -422.99149
Free energy at 298.15 K (Hartree): -423.032711
Heat capacity at 298.15 K (cal/mol K): 31.029
Atomization energy at 0 K (kcal/mol): -1845.4851437301
Atomization energy at 298.15 K (kcal/mol): -1857.459897977
Atomization enthalpy at 298.15 K (kcal/mol): -1868.128805995
Atomization free energy at 298.15 K (kcal/mol): -1716.336261422