Molecule SMILES: CC1C2C3OCC1C23
Rotational constants A, B, C (GHz): 3.17969, 2.46018, 2.09551
Dipole moment mu (Debye): 1.5581
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 758.851
Zero-point vibrational energy (Hartree): 0.156009
Internal energy at 0 K (Hartree): -347.77472
Internal energy at 298.15 K (Hartree): -347.768329
Enthalpy at 298.15 K (Hartree): -347.767385
Free energy at 298.15 K (Hartree): -347.804817
Heat capacity at 298.15 K (cal/mol K): 26.256
Atomization energy at 0 K (kcal/mol): -1744.479412563
Atomization energy at 298.15 K (kcal/mol): -1756.467344499
Atomization enthalpy at 298.15 K (kcal/mol): -1766.543884021
Atomization free energy at 298.15 K (kcal/mol): -1623.2377711641