Molecule SMILES: CC(C1CO1)C(=O)CO
Rotational constants A, B, C (GHz): 2.83, 0.95065, 0.83444
Dipole moment mu (Debye): 1.4219
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1426.772
Zero-point vibrational energy (Hartree): 0.156342
Internal energy at 0 K (Hartree): -460.15314
Internal energy at 298.15 K (Hartree): -460.143236
Enthalpy at 298.15 K (Hartree): -460.142292
Free energy at 298.15 K (Hartree): -460.189466
Heat capacity at 298.15 K (cal/mol K): 34.92
Atomization energy at 0 K (kcal/mol): -1804.7416118691
Atomization energy at 298.15 K (kcal/mol): -1815.413029923
Atomization enthalpy at 298.15 K (kcal/mol): -1826.081937941
Atomization free energy at 298.15 K (kcal/mol): -1677.769558282