Molecule SMILES: CC(C)OC1C2CC1C2
Rotational constants A, B, C (GHz): 3.69471, 0.97048, 0.87863
Dipole moment mu (Debye): 1.0128
Isotropic polarizability alpha (Bohr^3): 87.26
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1449.8159
Zero-point vibrational energy (Hartree): 0.205219
Internal energy at 0 K (Hartree): -388.240938
Internal energy at 298.15 K (Hartree): -388.231729
Enthalpy at 298.15 K (Hartree): -388.230785
Free energy at 298.15 K (Hartree): -388.275803
Heat capacity at 298.15 K (cal/mol K): 35.3
Atomization energy at 0 K (kcal/mol): -2132.5021127491
Atomization energy at 298.15 K (kcal/mol): -2147.165115552
Atomization enthalpy at 298.15 K (kcal/mol): -2160.20600759
Atomization free energy at 298.15 K (kcal/mol): -1978.383392313