Molecule SMILES: CC1(CC=CCO1)C
Rotational constants A, B, C (GHz): 3.22098, 1.89008, 1.63867
Dipole moment mu (Debye): 1.0937
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 908.8843
Zero-point vibrational energy (Hartree): 0.176874
Internal energy at 0 K (Hartree): -349.021378
Internal energy at 298.15 K (Hartree): -349.01332
Enthalpy at 298.15 K (Hartree): -349.012376
Free energy at 298.15 K (Hartree): -349.05298
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -1898.9169075711
Atomization energy at 298.15 K (kcal/mol): -1911.6358874921
Atomization enthalpy at 298.15 K (kcal/mol): -1922.898419024
Atomization free energy at 298.15 K (kcal/mol): -1765.2487054451