Molecule SMILES: CC12COC1(CO)CO2
Rotational constants A, B, C (GHz): 2.63454, 1.32395, 1.29995
Dipole moment mu (Debye): 1.9115
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1103.9848
Zero-point vibrational energy (Hartree): 0.157796
Internal energy at 0 K (Hartree): -460.119702
Internal energy at 298.15 K (Hartree): -460.110803
Enthalpy at 298.15 K (Hartree): -460.109858
Free energy at 298.15 K (Hartree): -460.153391
Heat capacity at 298.15 K (cal/mol K): 33.183
Atomization energy at 0 K (kcal/mol): -1783.7589659271
Atomization energy at 298.15 K (kcal/mol): -1795.061030526
Atomization enthalpy at 298.15 K (kcal/mol): -1805.729311035
Atomization free energy at 298.15 K (kcal/mol): -1655.132171107