Molecule SMILES: CC12CCC1C1OC21
Rotational constants A, B, C (GHz): 3.04012, 2.45144, 1.8835
Dipole moment mu (Debye): 1.7548
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 794.7796
Zero-point vibrational energy (Hartree): 0.153813
Internal energy at 0 K (Hartree): -347.747252
Internal energy at 298.15 K (Hartree): -347.740329
Enthalpy at 298.15 K (Hartree): -347.739385
Free energy at 298.15 K (Hartree): -347.777832
Heat capacity at 298.15 K (cal/mol K): 27.895
Atomization energy at 0 K (kcal/mol): -1727.2429953511
Atomization energy at 298.15 K (kcal/mol): -1738.897092499
Atomization enthalpy at 298.15 K (kcal/mol): -1748.973632021
Atomization free energy at 298.15 K (kcal/mol): -1606.304440799