Molecule SMILES: CC1C2CCC1OCC2
Rotational constants A, B, C (GHz): 2.41829, 1.61568, 1.53045
Dipole moment mu (Debye): 1.3623
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1054.5828
Zero-point vibrational energy (Hartree): 0.209847
Internal energy at 0 K (Hartree): -388.317331
Internal energy at 298.15 K (Hartree): -388.309559
Enthalpy at 298.15 K (Hartree): -388.308615
Free energy at 298.15 K (Hartree): -388.348919
Heat capacity at 298.15 K (cal/mol K): 32.454
Atomization energy at 0 K (kcal/mol): -2180.4394077861
Atomization energy at 298.15 K (kcal/mol): -2196.0041410221
Atomization enthalpy at 298.15 K (kcal/mol): -2209.04503306
Atomization free energy at 298.15 K (kcal/mol): -2024.2643403571