Molecule SMILES: CC1C2OC(CO)C12C
Rotational constants A, B, C (GHz): 2.24374, 1.32059, 1.12025
Dipole moment mu (Debye): 2.5719
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1228.8248
Zero-point vibrational energy (Hartree): 0.181092
Internal energy at 0 K (Hartree): -424.182718
Internal energy at 298.15 K (Hartree): -424.173146
Enthalpy at 298.15 K (Hartree): -424.172201
Free energy at 298.15 K (Hartree): -424.216878
Heat capacity at 298.15 K (cal/mol K): 35.938
Atomization energy at 0 K (kcal/mol): -1959.6353059201
Atomization energy at 298.15 K (kcal/mol): -1972.292789959
Atomization enthalpy at 298.15 K (kcal/mol): -1984.147062478
Atomization free energy at 298.15 K (kcal/mol): -1818.189129739