Molecule SMILES: CC(C)C1C(O)C1(C)O
Rotational constants A, B, C (GHz): 2.07296, 1.25156, 1.01066
Dipole moment mu (Debye): 2.1964
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1340.7236
Zero-point vibrational energy (Hartree): 0.202012
Internal energy at 0 K (Hartree): -425.41372
Internal energy at 298.15 K (Hartree): -425.402607
Enthalpy at 298.15 K (Hartree): -425.401663
Free energy at 298.15 K (Hartree): -425.449294
Heat capacity at 298.15 K (cal/mol K): 41.47
Atomization energy at 0 K (kcal/mol): -2104.2485200241
Atomization energy at 298.15 K (kcal/mol): -2117.7161181821
Atomization enthalpy at 298.15 K (kcal/mol): -2130.75701022
Atomization free energy at 298.15 K (kcal/mol): -1950.3186797971