Molecule SMILES: CC1=CC(OCC1)(C)C
Rotational constants A, B, C (GHz): 2.46263, 1.31938, 1.08259
Dipole moment mu (Debye): 1.2416
Isotropic polarizability alpha (Bohr^3): 89.27
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1276.1914
Zero-point vibrational energy (Hartree): 0.204724
Internal energy at 0 K (Hartree): -388.317735
Internal energy at 298.15 K (Hartree): -388.308078
Enthalpy at 298.15 K (Hartree): -388.307134
Free energy at 298.15 K (Hartree): -388.351416
Heat capacity at 298.15 K (cal/mol K): 37.63
Atomization energy at 0 K (kcal/mol): -2180.6929214221
Atomization energy at 298.15 K (kcal/mol): -2195.0748001931
Atomization enthalpy at 298.15 K (kcal/mol): -2208.115692231
Atomization free energy at 298.15 K (kcal/mol): -2025.83123033