Molecule SMILES: CC1CC(O1)C(=O)CO
Rotational constants A, B, C (GHz): 3.93345, 0.89028, 0.79076
Dipole moment mu (Debye): 3.586
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1470.4033
Zero-point vibrational energy (Hartree): 0.156797
Internal energy at 0 K (Hartree): -460.161757
Internal energy at 298.15 K (Hartree): -460.152182
Enthalpy at 298.15 K (Hartree): -460.151238
Free energy at 298.15 K (Hartree): -460.19769
Heat capacity at 298.15 K (cal/mol K): 34.112
Atomization energy at 0 K (kcal/mol): -1810.1488569221
Atomization energy at 298.15 K (kcal/mol): -1821.026725437
Atomization enthalpy at 298.15 K (kcal/mol): -1831.695633455
Atomization free energy at 298.15 K (kcal/mol): -1682.9301922981