Molecule SMILES: CC(=O)CC1OC1CO
Rotational constants A, B, C (GHz): 4.10062, 0.71664, 0.66157
Dipole moment mu (Debye): 2.9224
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1702.8129
Zero-point vibrational energy (Hartree): 0.155778
Internal energy at 0 K (Hartree): -460.154728
Internal energy at 298.15 K (Hartree): -460.144499
Enthalpy at 298.15 K (Hartree): -460.143555
Free energy at 298.15 K (Hartree): -460.191849
Heat capacity at 298.15 K (cal/mol K): 35.454
Atomization energy at 0 K (kcal/mol): -1805.7380961611
Atomization energy at 298.15 K (kcal/mol): -1816.20557379
Atomization enthalpy at 298.15 K (kcal/mol): -1826.874481808
Atomization free energy at 298.15 K (kcal/mol): -1679.264912229