Molecule SMILES: CC12CC3C1CCOC23
Rotational constants A, B, C (GHz): 2.63129, 1.64732, 1.55705
Dipole moment mu (Debye): 1.2631
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1009.2893
Zero-point vibrational energy (Hartree): 0.18491
Internal energy at 0 K (Hartree): -387.058746
Internal energy at 298.15 K (Hartree): -387.051223
Enthalpy at 298.15 K (Hartree): -387.050279
Free energy at 298.15 K (Hartree): -387.090249
Heat capacity at 298.15 K (cal/mol K): 30.912
Atomization energy at 0 K (kcal/mol): -2018.517612935
Atomization energy at 298.15 K (kcal/mol): -2032.4614904241
Atomization enthalpy at 298.15 K (kcal/mol): -2044.316390452
Atomization free energy at 298.15 K (kcal/mol): -1875.660169013