Molecule SMILES: C1C2CCC3OC3C12
Rotational constants A, B, C (GHz): 3.24606, 2.46402, 1.76114
Dipole moment mu (Debye): 1.7786
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 795.831
Zero-point vibrational energy (Hartree): 0.156812
Internal energy at 0 K (Hartree): -347.788896
Internal energy at 298.15 K (Hartree): -347.782562
Enthalpy at 298.15 K (Hartree): -347.781618
Free energy at 298.15 K (Hartree): -347.818995
Heat capacity at 298.15 K (cal/mol K): 26.137
Atomization energy at 0 K (kcal/mol): -1753.3749801471
Atomization energy at 298.15 K (kcal/mol): -1765.3986800961
Atomization enthalpy at 298.15 K (kcal/mol): -1775.475219618
Atomization free energy at 298.15 K (kcal/mol): -1632.134593766