Molecule SMILES: CCC(C)(O)CO
Rotational constants A, B, C (GHz): 4.51654, 1.65703, 1.62312
Dipole moment mu (Debye): 2.265
Isotropic polarizability alpha (Bohr^3): 63.37
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 880.3669
Zero-point vibrational energy (Hartree): 0.169345
Internal energy at 0 K (Hartree): -348.059242
Internal energy at 298.15 K (Hartree): -348.050232
Enthalpy at 298.15 K (Hartree): -348.049288
Free energy at 298.15 K (Hartree): -348.091844
Heat capacity at 298.15 K (cal/mol K): 33.189
Atomization energy at 0 K (kcal/mol): -1689.849106532
Atomization energy at 298.15 K (kcal/mol): -1701.080890123
Atomization enthalpy at 298.15 K (kcal/mol): -1711.751053159
Atomization free energy at 298.15 K (kcal/mol): -1565.679508139