Molecule SMILES: CC1(CC1O)C(=O)CO
Rotational constants A, B, C (GHz): 3.2184, 0.99731, 0.88185
Dipole moment mu (Debye): 3.6108
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1353.841
Zero-point vibrational energy (Hartree): 0.156113
Internal energy at 0 K (Hartree): -460.162928
Internal energy at 298.15 K (Hartree): -460.152981
Enthalpy at 298.15 K (Hartree): -460.152037
Free energy at 298.15 K (Hartree): -460.197883
Heat capacity at 298.15 K (cal/mol K): 36.365
Atomization energy at 0 K (kcal/mol): -1810.8836699611
Atomization energy at 298.15 K (kcal/mol): -1821.528105128
Atomization enthalpy at 298.15 K (kcal/mol): -1832.1970131461
Atomization free energy at 298.15 K (kcal/mol): -1683.051301535