Molecule SMILES: COC(C)C(CO)CO
Rotational constants A, B, C (GHz): 2.47279, 0.97042, 0.74464
Dipole moment mu (Debye): 3.2577
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1575.5175
Zero-point vibrational energy (Hartree): 0.203054
Internal energy at 0 K (Hartree): -462.542903
Internal energy at 298.15 K (Hartree): -462.531476
Enthalpy at 298.15 K (Hartree): -462.530531
Free energy at 298.15 K (Hartree): -462.580251
Heat capacity at 298.15 K (cal/mol K): 40.529
Atomization energy at 0 K (kcal/mol): -2048.6361624081
Atomization energy at 298.15 K (kcal/mol): -2061.9060952311
Atomization enthalpy at 298.15 K (kcal/mol): -2074.94635976
Atomization free energy at 298.15 K (kcal/mol): -1895.5634994751