Molecule SMILES: CCC(C)(O)C(C)O
Rotational constants A, B, C (GHz): 2.99737, 1.48687, 1.26642
Dipole moment mu (Debye): 2.2886
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1099.7467
Zero-point vibrational energy (Hartree): 0.19742
Internal energy at 0 K (Hartree): -387.352042
Internal energy at 298.15 K (Hartree): -387.341825
Enthalpy at 298.15 K (Hartree): -387.34088
Free energy at 298.15 K (Hartree): -387.386054
Heat capacity at 298.15 K (cal/mol K): 38.57
Atomization energy at 0 K (kcal/mol): -1969.39307087
Atomization energy at 298.15 K (kcal/mol): -1982.533736839
Atomization enthalpy at 298.15 K (kcal/mol): -1994.9816328721
Atomization free energy at 298.15 K (kcal/mol): -1823.61017999