Molecule SMILES: CC1OC2CC=CCC12
Rotational constants A, B, C (GHz): 2.98589, 1.42634, 1.12221
Dipole moment mu (Debye): 1.5255
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1151.6264
Zero-point vibrational energy (Hartree): 0.184307
Internal energy at 0 K (Hartree): -387.091614
Internal energy at 298.15 K (Hartree): -387.083441
Enthalpy at 298.15 K (Hartree): -387.082497
Free energy at 298.15 K (Hartree): -387.12472
Heat capacity at 298.15 K (cal/mol K): 32.014
Atomization energy at 0 K (kcal/mol): -2039.142578747
Atomization energy at 298.15 K (kcal/mol): -2052.678575386
Atomization enthalpy at 298.15 K (kcal/mol): -2064.533475414
Atomization free energy at 298.15 K (kcal/mol): -1897.291031752