Molecule SMILES: CC12OC3CC1C2CO3
Rotational constants A, B, C (GHz): 2.85426, 1.75048, 1.63142
Dipole moment mu (Debye): 2.1596
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 938.4302
Zero-point vibrational energy (Hartree): 0.161675
Internal energy at 0 K (Hartree): -423.03462
Internal energy at 298.15 K (Hartree): -423.027463
Enthalpy at 298.15 K (Hartree): -423.026519
Free energy at 298.15 K (Hartree): -423.065854
Heat capacity at 298.15 K (cal/mol K): 29.126
Atomization energy at 0 K (kcal/mol): -1867.0450979521
Atomization energy at 298.15 K (kcal/mol): -1879.440910738
Atomization enthalpy at 298.15 K (kcal/mol): -1890.109818756
Atomization free energy at 298.15 K (kcal/mol): -1737.133792209