Molecule SMILES: CC12CCC1OC21CC1
Rotational constants A, B, C (GHz): 2.5497, 1.6087, 1.35582
Dipole moment mu (Debye): 1.6583
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1072.7216
Zero-point vibrational energy (Hartree): 0.181722
Internal energy at 0 K (Hartree): -387.048985
Internal energy at 298.15 K (Hartree): -387.040513
Enthalpy at 298.15 K (Hartree): -387.039568
Free energy at 298.15 K (Hartree): -387.081787
Heat capacity at 298.15 K (cal/mol K): 33.574
Atomization energy at 0 K (kcal/mol): -2012.3924975861
Atomization energy at 298.15 K (kcal/mol): -2025.740869034
Atomization enthalpy at 298.15 K (kcal/mol): -2037.595141553
Atomization free energy at 298.15 K (kcal/mol): -1870.3501878551