Molecule SMILES: C1CC1(CC(=O)CO)O
Rotational constants A, B, C (GHz): 3.51133, 0.92253, 0.85263
Dipole moment mu (Debye): 2.1648
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1405.3474
Zero-point vibrational energy (Hartree): 0.156275
Internal energy at 0 K (Hartree): -460.157828
Internal energy at 298.15 K (Hartree): -460.148053
Enthalpy at 298.15 K (Hartree): -460.147109
Free energy at 298.15 K (Hartree): -460.193755
Heat capacity at 298.15 K (cal/mol K): 35.686
Atomization energy at 0 K (kcal/mol): -1807.6833740611
Atomization energy at 298.15 K (kcal/mol): -1818.435740776
Atomization enthalpy at 298.15 K (kcal/mol): -1829.104648794
Atomization free energy at 298.15 K (kcal/mol): -1680.4609443831