Molecule SMILES: O=COC12CC(C1)CC2
Rotational constants A, B, C (GHz): 4.09147, 1.0537, 1.00925
Dipole moment mu (Debye): 4.3081
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1228.5762
Zero-point vibrational energy (Hartree): 0.160573
Internal energy at 0 K (Hartree): -423.043319
Internal energy at 298.15 K (Hartree): -423.035501
Enthalpy at 298.15 K (Hartree): -423.034557
Free energy at 298.15 K (Hartree): -423.076387
Heat capacity at 298.15 K (cal/mol K): 30.063
Atomization energy at 0 K (kcal/mol): -1872.5037987431
Atomization energy at 298.15 K (kcal/mol): -1884.48482808
Atomization enthalpy at 298.15 K (kcal/mol): -1895.153736098
Atomization free energy at 298.15 K (kcal/mol): -1743.743344506