Molecule SMILES: CC12OCC3CC1CC23
Rotational constants A, B, C (GHz): 2.41486, 2.21302, 1.57628
Dipole moment mu (Debye): 1.3122
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 944.9055
Zero-point vibrational energy (Hartree): 0.185791
Internal energy at 0 K (Hartree): -387.092918
Internal energy at 298.15 K (Hartree): -387.085905
Enthalpy at 298.15 K (Hartree): -387.084961
Free energy at 298.15 K (Hartree): -387.123714
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -2039.960850483
Atomization energy at 298.15 K (kcal/mol): -2054.2247575621
Atomization enthalpy at 298.15 K (kcal/mol): -2066.07965759
Atomization free energy at 298.15 K (kcal/mol): -1896.659757698