Molecule SMILES: CC1OC2CC(=O)C12
Rotational constants A, B, C (GHz): 3.12101, 2.20038, 1.58029
Dipole moment mu (Debye): 1.8573
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 831.7691
Zero-point vibrational energy (Hartree): 0.129525
Internal energy at 0 K (Hartree): -383.7274
Internal energy at 298.15 K (Hartree): -383.720188
Enthalpy at 298.15 K (Hartree): -383.719244
Free energy at 298.15 K (Hartree): -383.758988
Heat capacity at 298.15 K (cal/mol K): 27.161
Atomization energy at 0 K (kcal/mol): -1578.452453834
Atomization energy at 298.15 K (kcal/mol): -1588.147467884
Atomization enthalpy at 298.15 K (kcal/mol): -1597.038015396
Atomization free energy at 298.15 K (kcal/mol): -1471.261366454