Molecule SMILES: CC1CCC11CC2OC12
Rotational constants A, B, C (GHz): 2.7529, 1.47088, 1.21143
Dipole moment mu (Debye): 1.6916
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1118.9906
Zero-point vibrational energy (Hartree): 0.182396
Internal energy at 0 K (Hartree): -387.042032
Internal energy at 298.15 K (Hartree): -387.033749
Enthalpy at 298.15 K (Hartree): -387.032805
Free energy at 298.15 K (Hartree): -387.074773
Heat capacity at 298.15 K (cal/mol K): 32.742
Atomization energy at 0 K (kcal/mol): -2008.0294275091
Atomization energy at 298.15 K (kcal/mol): -2021.4963981581
Atomization enthalpy at 298.15 K (kcal/mol): -2033.351298186
Atomization free energy at 298.15 K (kcal/mol): -1865.9488397291