Molecule SMILES: CC1(C)OC2CC1C2
Rotational constants A, B, C (GHz): 3.37625, 2.09664, 1.84614
Dipole moment mu (Debye): 1.4532
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 843.0306
Zero-point vibrational energy (Hartree): 0.177845
Internal energy at 0 K (Hartree): -348.992128
Internal energy at 298.15 K (Hartree): -348.984715
Enthalpy at 298.15 K (Hartree): -348.983771
Free energy at 298.15 K (Hartree): -349.023135
Heat capacity at 298.15 K (cal/mol K): 30.187
Atomization energy at 0 K (kcal/mol): -1880.562269321
Atomization energy at 298.15 K (kcal/mol): -1893.685992547
Atomization enthalpy at 298.15 K (kcal/mol): -1904.948524079
Atomization free energy at 298.15 K (kcal/mol): -1746.5206993401