Molecule SMILES: CC(C)C1C(C)OC1C
Rotational constants A, B, C (GHz): 2.01903, 1.38893, 0.98111
Dipole moment mu (Debye): 1.6435
Isotropic polarizability alpha (Bohr^3): 88.31
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1358.0253
Zero-point vibrational energy (Hartree): 0.226977
Internal energy at 0 K (Hartree): -389.490341
Internal energy at 298.15 K (Hartree): -389.479556
Enthalpy at 298.15 K (Hartree): -389.478612
Free energy at 298.15 K (Hartree): -389.525852
Heat capacity at 298.15 K (cal/mol K): 40.299
Atomization energy at 0 K (kcal/mol): -2288.6621199621
Atomization energy at 298.15 K (kcal/mol): -2304.1132740691
Atomization enthalpy at 298.15 K (kcal/mol): -2318.340158117
Atomization free energy at 298.15 K (kcal/mol): -2121.5778085681