Molecule SMILES: CC1C2OC(C)C12
Rotational constants A, B, C (GHz): 3.93275, 2.6373, 2.15025
Dipole moment mu (Debye): 1.5429
Isotropic polarizability alpha (Bohr^3): 63.78
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 702.2989
Zero-point vibrational energy (Hartree): 0.148111
Internal energy at 0 K (Hartree): -309.678404
Internal energy at 298.15 K (Hartree): -309.67146
Enthalpy at 298.15 K (Hartree): -309.670516
Free energy at 298.15 K (Hartree): -309.708814
Heat capacity at 298.15 K (cal/mol K): 26.542
Atomization energy at 0 K (kcal/mol): -1587.888306667
Atomization energy at 298.15 K (kcal/mol): -1598.6400458731
Atomization enthalpy at 298.15 K (kcal/mol): -1608.124216899
Atomization free energy at 298.15 K (kcal/mol): -1475.97019399