Molecule SMILES: CC1CC2=CCOC12C
Rotational constants A, B, C (GHz): 2.2152, 1.68767, 1.53287
Dipole moment mu (Debye): 1.2286
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1046.8329
Zero-point vibrational energy (Hartree): 0.182123
Internal energy at 0 K (Hartree): -387.072794
Internal energy at 298.15 K (Hartree): -387.064124
Enthalpy at 298.15 K (Hartree): -387.063179
Free energy at 298.15 K (Hartree): -387.105474
Heat capacity at 298.15 K (cal/mol K): 33.966
Atomization energy at 0 K (kcal/mol): -2027.3328593671
Atomization energy at 298.15 K (kcal/mol): -2040.5569840331
Atomization enthalpy at 298.15 K (kcal/mol): -2052.411256552
Atomization free energy at 298.15 K (kcal/mol): -1885.2139935381