Molecule SMILES: CC(C)(O)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.29735, 1.11444, 1.0392
Dipole moment mu (Debye): 5.0769
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1228.6228
Zero-point vibrational energy (Hartree): 0.156476
Internal energy at 0 K (Hartree): -460.199352
Internal energy at 298.15 K (Hartree): -460.189788
Enthalpy at 298.15 K (Hartree): -460.188844
Free energy at 298.15 K (Hartree): -460.233555
Heat capacity at 298.15 K (cal/mol K): 35.52
Atomization energy at 0 K (kcal/mol): -1833.7400577771
Atomization energy at 298.15 K (kcal/mol): -1844.6248288911
Atomization enthalpy at 298.15 K (kcal/mol): -1855.2937369091
Atomization free energy at 298.15 K (kcal/mol): -1705.4358025831