Molecule SMILES: CCC1COCC(C)=C1
Rotational constants A, B, C (GHz): 2.48414, 1.14257, 0.82959
Dipole moment mu (Debye): 1.2712
Isotropic polarizability alpha (Bohr^3): 89.54
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1473.9651
Zero-point vibrational energy (Hartree): 0.205854
Internal energy at 0 K (Hartree): -388.308887
Internal energy at 298.15 K (Hartree): -388.299248
Enthalpy at 298.15 K (Hartree): -388.298303
Free energy at 298.15 K (Hartree): -388.343333
Heat capacity at 298.15 K (cal/mol K): 36.336
Atomization energy at 0 K (kcal/mol): -2175.1407217901
Atomization energy at 298.15 K (kcal/mol): -2189.533895723
Atomization enthalpy at 298.15 K (kcal/mol): -2202.574160252
Atomization free energy at 298.15 K (kcal/mol): -2020.759075083