Molecule SMILES: CC1C2CC3CC1C2O3
Rotational constants A, B, C (GHz): 2.98122, 1.65962, 1.62009
Dipole moment mu (Debye): 1.4368
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 966.1783
Zero-point vibrational energy (Hartree): 0.186577
Internal energy at 0 K (Hartree): -387.103619
Internal energy at 298.15 K (Hartree): -387.096742
Enthalpy at 298.15 K (Hartree): -387.095798
Free energy at 298.15 K (Hartree): -387.13445
Heat capacity at 298.15 K (cal/mol K): 29.402
Atomization energy at 0 K (kcal/mol): -2046.675824292
Atomization energy at 298.15 K (kcal/mol): -2061.0250725951
Atomization enthalpy at 298.15 K (kcal/mol): -2072.879972623
Atomization free energy at 298.15 K (kcal/mol): -1903.3966943221