Molecule SMILES: CC12COCC1CCO2
Rotational constants A, B, C (GHz): 2.10131, 1.93968, 1.47858
Dipole moment mu (Debye): 1.8173
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1019.5935
Zero-point vibrational energy (Hartree): 0.184758
Internal energy at 0 K (Hartree): -424.246308
Internal energy at 298.15 K (Hartree): -424.238329
Enthalpy at 298.15 K (Hartree): -424.237385
Free energy at 298.15 K (Hartree): -424.2787
Heat capacity at 298.15 K (cal/mol K): 31.592
Atomization energy at 0 K (kcal/mol): -1999.5386032301
Atomization energy at 298.15 K (kcal/mol): -2013.1957091061
Atomization enthalpy at 298.15 K (kcal/mol): -2025.050609134
Atomization free energy at 298.15 K (kcal/mol): -1856.982991137