Molecule SMILES: CC1=CC2(C)COC1O2
Rotational constants A, B, C (GHz): 2.94176, 1.56867, 1.31772
Dipole moment mu (Debye): 1.7897
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1051.3755
Zero-point vibrational energy (Hartree): 0.159146
Internal energy at 0 K (Hartree): -423.032144
Internal energy at 298.15 K (Hartree): -423.024088
Enthalpy at 298.15 K (Hartree): -423.023143
Free energy at 298.15 K (Hartree): -423.064235
Heat capacity at 298.15 K (cal/mol K): 31.755
Atomization energy at 0 K (kcal/mol): -1865.4913856681
Atomization energy at 298.15 K (kcal/mol): -1877.3230678631
Atomization enthalpy at 298.15 K (kcal/mol): -1887.991348372
Atomization free energy at 298.15 K (kcal/mol): -1736.1178551381