Molecule SMILES: CC12CC3OC1C2CO3
Rotational constants A, B, C (GHz): 2.92631, 1.71055, 1.5706
Dipole moment mu (Debye): 2.2873
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 949.7975
Zero-point vibrational energy (Hartree): 0.161701
Internal energy at 0 K (Hartree): -423.030602
Internal energy at 298.15 K (Hartree): -423.023432
Enthalpy at 298.15 K (Hartree): -423.022488
Free energy at 298.15 K (Hartree): -423.061868
Heat capacity at 298.15 K (cal/mol K): 29.096
Atomization energy at 0 K (kcal/mol): -1864.5237667901
Atomization energy at 298.15 K (kcal/mol): -1876.911421959
Atomization enthalpy at 298.15 K (kcal/mol): -1887.5803299771
Atomization free energy at 298.15 K (kcal/mol): -1734.632541335