Molecule SMILES: CC(C)C1OCC1(C)O
Rotational constants A, B, C (GHz): 2.30635, 1.28305, 1.0304
Dipole moment mu (Debye): 2.2816
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1303.3847
Zero-point vibrational energy (Hartree): 0.202857
Internal energy at 0 K (Hartree): -425.418162
Internal energy at 298.15 K (Hartree): -425.407602
Enthalpy at 298.15 K (Hartree): -425.406657
Free energy at 298.15 K (Hartree): -425.453213
Heat capacity at 298.15 K (cal/mol K): 39.483
Atomization energy at 0 K (kcal/mol): -2107.0359150021
Atomization energy at 298.15 K (kcal/mol): -2120.850525637
Atomization enthalpy at 298.15 K (kcal/mol): -2133.890790166
Atomization free energy at 298.15 K (kcal/mol): -1952.777887568