Molecule SMILES: CC(O)C1(O)C(C)C1C
Rotational constants A, B, C (GHz): 1.95509, 1.32517, 1.1823
Dipole moment mu (Debye): 2.2178
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1262.4498
Zero-point vibrational energy (Hartree): 0.202691
Internal energy at 0 K (Hartree): -425.417164
Internal energy at 298.15 K (Hartree): -425.406175
Enthalpy at 298.15 K (Hartree): -425.40523
Free energy at 298.15 K (Hartree): -425.45247
Heat capacity at 298.15 K (cal/mol K): 41.148
Atomization energy at 0 K (kcal/mol): -2106.4096610201
Atomization energy at 298.15 K (kcal/mol): -2119.9550702941
Atomization enthalpy at 298.15 K (kcal/mol): -2132.995334823
Atomization free energy at 298.15 K (kcal/mol): -1952.311648381