Molecule SMILES: CCc1cc(oc1C)C
Rotational constants A, B, C (GHz): 2.46945, 1.21386, 0.87007
Dipole moment mu (Debye): 0.3131
Isotropic polarizability alpha (Bohr^3): 88.28
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1415.6547
Zero-point vibrational energy (Hartree): 0.181163
Internal energy at 0 K (Hartree): -387.147165
Internal energy at 298.15 K (Hartree): -387.137135
Enthalpy at 298.15 K (Hartree): -387.13619
Free energy at 298.15 K (Hartree): -387.182589
Heat capacity at 298.15 K (cal/mol K): 36.161
Atomization energy at 0 K (kcal/mol): -2074.001331206
Atomization energy at 298.15 K (kcal/mol): -2086.3720436321
Atomization enthalpy at 298.15 K (kcal/mol): -2098.226316151
Atomization free energy at 298.15 K (kcal/mol): -1933.6043500731