Molecule SMILES: CC1(C)C2C3C2C1C3O
Rotational constants A, B, C (GHz): 3.07463, 1.3899, 1.26396
Dipole moment mu (Debye): 1.7821
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1105.2177
Zero-point vibrational energy (Hartree): 0.182032
Internal energy at 0 K (Hartree): -387.039844
Internal energy at 298.15 K (Hartree): -387.031422
Enthalpy at 298.15 K (Hartree): -387.030478
Free energy at 298.15 K (Hartree): -387.07196
Heat capacity at 298.15 K (cal/mol K): 34.393
Atomization energy at 0 K (kcal/mol): -2006.6564378171
Atomization energy at 298.15 K (kcal/mol): -2020.0361847151
Atomization enthalpy at 298.15 K (kcal/mol): -2031.891084743
Atomization free energy at 298.15 K (kcal/mol): -1864.1836569121