Molecule SMILES: CC12CC3CC1C2CO3
Rotational constants A, B, C (GHz): 2.78817, 1.67307, 1.54745
Dipole moment mu (Debye): 1.5222
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 994.5751
Zero-point vibrational energy (Hartree): 0.185605
Internal energy at 0 K (Hartree): -387.10667
Internal energy at 298.15 K (Hartree): -387.099236
Enthalpy at 298.15 K (Hartree): -387.098292
Free energy at 298.15 K (Hartree): -387.138075
Heat capacity at 298.15 K (cal/mol K): 30.677
Atomization energy at 0 K (kcal/mol): -2048.5903542511
Atomization energy at 298.15 K (kcal/mol): -2062.5900800411
Atomization enthalpy at 298.15 K (kcal/mol): -2074.444980069
Atomization free energy at 298.15 K (kcal/mol): -1905.6714144471