Molecule SMILES: O=COC1CC2OC2C1
Rotational constants A, B, C (GHz): 3.89478, 0.98969, 0.98133
Dipole moment mu (Debye): 5.458
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1246.6284
Zero-point vibrational energy (Hartree): 0.13585
Internal energy at 0 K (Hartree): -458.976305
Internal energy at 298.15 K (Hartree): -458.968388
Enthalpy at 298.15 K (Hartree): -458.967444
Free energy at 298.15 K (Hartree): -459.010061
Heat capacity at 298.15 K (cal/mol K): 28.971
Atomization energy at 0 K (kcal/mol): -1694.1186777681
Atomization energy at 298.15 K (kcal/mol): -1704.259850717
Atomization enthalpy at 298.15 K (kcal/mol): -1713.742766725
Atomization free energy at 298.15 K (kcal/mol): -1578.9048878231