Molecule SMILES: CC12OCC3CC1C23
Rotational constants A, B, C (GHz): 3.58163, 2.40562, 1.85684
Dipole moment mu (Debye): 1.4632
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0973
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 783.3814
Zero-point vibrational energy (Hartree): 0.155377
Internal energy at 0 K (Hartree): -347.780695
Internal energy at 298.15 K (Hartree): -347.774127
Enthalpy at 298.15 K (Hartree): -347.773182
Free energy at 298.15 K (Hartree): -347.810903
Heat capacity at 298.15 K (cal/mol K): 26.811
Atomization energy at 0 K (kcal/mol): -1748.228778838
Atomization energy at 298.15 K (kcal/mol): -1760.105641681
Atomization enthalpy at 298.15 K (kcal/mol): -1770.181553694
Atomization free energy at 298.15 K (kcal/mol): -1627.056790938