Molecule SMILES: CC12COCC1(C)O2
Rotational constants A, B, C (GHz): 2.75715, 2.41757, 1.58942
Dipole moment mu (Debye): 2.5495
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 865.7479
Zero-point vibrational energy (Hartree): 0.152621
Internal energy at 0 K (Hartree): -384.939056
Internal energy at 298.15 K (Hartree): -384.931046
Enthalpy at 298.15 K (Hartree): -384.930102
Free energy at 298.15 K (Hartree): -384.970927
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1710.9258788241
Atomization energy at 298.15 K (kcal/mol): -1721.89724618
Atomization enthalpy at 298.15 K (kcal/mol): -1731.973785702
Atomization free energy at 298.15 K (kcal/mol): -1590.541414719