Molecule SMILES: OC1C2CC3CC3C1O2
Rotational constants A, B, C (GHz): 2.31302, 1.94429, 1.66976
Dipole moment mu (Debye): 1.8205
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 927.9874
Zero-point vibrational energy (Hartree): 0.161793
Internal energy at 0 K (Hartree): -422.992252
Internal energy at 298.15 K (Hartree): -422.984992
Enthalpy at 298.15 K (Hartree): -422.984048
Free energy at 298.15 K (Hartree): -423.023495
Heat capacity at 298.15 K (cal/mol K): 29.824
Atomization energy at 0 K (kcal/mol): -1840.4587966401
Atomization energy at 298.15 K (kcal/mol): -1852.7899759991
Atomization enthalpy at 298.15 K (kcal/mol): -1863.458884017
Atomization free energy at 298.15 K (kcal/mol): -1710.5531384781