Molecule SMILES: CC12C3OC(C13)C2(C)O
Rotational constants A, B, C (GHz): 2.1934, 1.9702, 1.51969
Dipole moment mu (Debye): 0.7852
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 976.5389
Zero-point vibrational energy (Hartree): 0.157085
Internal energy at 0 K (Hartree): -422.961159
Internal energy at 298.15 K (Hartree): -422.952623
Enthalpy at 298.15 K (Hartree): -422.951679
Free energy at 298.15 K (Hartree): -422.993463
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -1820.9476593031
Atomization energy at 298.15 K (kcal/mol): -1832.4781371781
Atomization enthalpy at 298.15 K (kcal/mol): -1843.147045196
Atomization free energy at 298.15 K (kcal/mol): -1691.7077881901