Molecule SMILES: CC(C)(CCO)O
Rotational constants A, B, C (GHz): 4.34045, 1.43807, 1.39965
Dipole moment mu (Debye): 0.1324
Isotropic polarizability alpha (Bohr^3): 63.64
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 969.783
Zero-point vibrational energy (Hartree): 0.168637
Internal energy at 0 K (Hartree): -348.056024
Internal energy at 298.15 K (Hartree): -348.046794
Enthalpy at 298.15 K (Hartree): -348.04585
Free energy at 298.15 K (Hartree): -348.0892
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -1687.82978257
Atomization energy at 298.15 K (kcal/mol): -1698.923514181
Atomization enthalpy at 298.15 K (kcal/mol): -1709.593677217
Atomization free energy at 298.15 K (kcal/mol): -1564.020374343