Molecule SMILES: C1CC(C1)C1CC2OC12
Rotational constants A, B, C (GHz): 4.10807, 1.01536, 0.91364
Dipole moment mu (Debye): 1.6964
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1339.2037
Zero-point vibrational energy (Hartree): 0.183421
Internal energy at 0 K (Hartree): -387.038222
Internal energy at 298.15 K (Hartree): -387.030128
Enthalpy at 298.15 K (Hartree): -387.029184
Free energy at 298.15 K (Hartree): -387.071474
Heat capacity at 298.15 K (cal/mol K): 31.424
Atomization energy at 0 K (kcal/mol): -2005.6386182191
Atomization energy at 298.15 K (kcal/mol): -2019.2241880691
Atomization enthalpy at 298.15 K (kcal/mol): -2031.079088097
Atomization free energy at 298.15 K (kcal/mol): -1863.8786875381