Molecule SMILES: CC1CC2(C)OCC=C12
Rotational constants A, B, C (GHz): 2.56786, 1.56298, 1.17361
Dipole moment mu (Debye): 1.4643
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1144.1319
Zero-point vibrational energy (Hartree): 0.182074
Internal energy at 0 K (Hartree): -387.073499
Internal energy at 298.15 K (Hartree): -387.064816
Enthalpy at 298.15 K (Hartree): -387.063872
Free energy at 298.15 K (Hartree): -387.106306
Heat capacity at 298.15 K (cal/mol K): 33.985
Atomization energy at 0 K (kcal/mol): -2027.7752532121
Atomization energy at 298.15 K (kcal/mol): -2040.9912202611
Atomization enthalpy at 298.15 K (kcal/mol): -2052.846120289
Atomization free energy at 298.15 K (kcal/mol): -1885.7360810261