Molecule SMILES: CC1(C)OC2CC1C=C2
Rotational constants A, B, C (GHz): 2.74057, 1.73858, 1.54569
Dipole moment mu (Debye): 1.3237
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 988.2788
Zero-point vibrational energy (Hartree): 0.183601
Internal energy at 0 K (Hartree): -387.097527
Internal energy at 298.15 K (Hartree): -387.089663
Enthalpy at 298.15 K (Hartree): -387.088718
Free energy at 298.15 K (Hartree): -387.129071
Heat capacity at 298.15 K (cal/mol K): 32.822
Atomization energy at 0 K (kcal/mol): -2042.8530394641
Atomization energy at 298.15 K (kcal/mol): -2056.582936384
Atomization enthalpy at 298.15 K (kcal/mol): -2068.437208903
Atomization free energy at 298.15 K (kcal/mol): -1900.021323411