Molecule SMILES: CC12OCC3C1CCC23
Rotational constants A, B, C (GHz): 2.59993, 1.94793, 1.49536
Dipole moment mu (Debye): 1.4651
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 976.8444
Zero-point vibrational energy (Hartree): 0.185309
Internal energy at 0 K (Hartree): -387.092572
Internal energy at 298.15 K (Hartree): -387.085285
Enthalpy at 298.15 K (Hartree): -387.084341
Free energy at 298.15 K (Hartree): -387.123703
Heat capacity at 298.15 K (cal/mol K): 30.5
Atomization energy at 0 K (kcal/mol): -2039.7437323691
Atomization energy at 298.15 K (kcal/mol): -2053.835701982
Atomization enthalpy at 298.15 K (kcal/mol): -2065.69060201
Atomization free energy at 298.15 K (kcal/mol): -1896.652855099