Molecule SMILES: CC12OCC1(O)C2CO
Rotational constants A, B, C (GHz): 2.51747, 1.3723, 1.14337
Dipole moment mu (Debye): 2.191
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1146.2999
Zero-point vibrational energy (Hartree): 0.157784
Internal energy at 0 K (Hartree): -460.111978
Internal energy at 298.15 K (Hartree): -460.102932
Enthalpy at 298.15 K (Hartree): -460.101988
Free energy at 298.15 K (Hartree): -460.145312
Heat capacity at 298.15 K (cal/mol K): 34.446
Atomization energy at 0 K (kcal/mol): -1778.9120864111
Atomization energy at 298.15 K (kcal/mol): -1790.121907187
Atomization enthalpy at 298.15 K (kcal/mol): -1800.790815205
Atomization free energy at 298.15 K (kcal/mol): -1650.0625258961