Molecule SMILES: C1CC(C1)(C(=O)CO)O
Rotational constants A, B, C (GHz): 2.98676, 1.16777, 0.98291
Dipole moment mu (Debye): 3.9686
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1249.5371
Zero-point vibrational energy (Hartree): 0.156903
Internal energy at 0 K (Hartree): -460.1638
Internal energy at 298.15 K (Hartree): -460.154326
Enthalpy at 298.15 K (Hartree): -460.153381
Free energy at 298.15 K (Hartree): -460.198948
Heat capacity at 298.15 K (cal/mol K): 35.031
Atomization energy at 0 K (kcal/mol): -1811.430857809
Atomization energy at 298.15 K (kcal/mol): -1822.3721047331
Atomization enthalpy at 298.15 K (kcal/mol): -1833.0403852421
Atomization free energy at 298.15 K (kcal/mol): -1683.71959862