Molecule SMILES: CC1CC(=O)C(CO)O1
Rotational constants A, B, C (GHz): 1.99854, 1.54804, 1.03834
Dipole moment mu (Debye): 3.2667
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1196.6829
Zero-point vibrational energy (Hartree): 0.15807
Internal energy at 0 K (Hartree): -460.185313
Internal energy at 298.15 K (Hartree): -460.176169
Enthalpy at 298.15 K (Hartree): -460.175225
Free energy at 298.15 K (Hartree): -460.219887
Heat capacity at 298.15 K (cal/mol K): 33.628
Atomization energy at 0 K (kcal/mol): -1824.9304589261
Atomization energy at 298.15 K (kcal/mol): -1836.0787838201
Atomization enthalpy at 298.15 K (kcal/mol): -1846.7476918381
Atomization free energy at 298.15 K (kcal/mol): -1696.8590095711