Molecule SMILES: O=COC1CC2CCC12
Rotational constants A, B, C (GHz): 4.1418, 0.94385, 0.86384
Dipole moment mu (Debye): 4.0113
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1363.6058
Zero-point vibrational energy (Hartree): 0.159468
Internal energy at 0 K (Hartree): -423.022286
Internal energy at 298.15 K (Hartree): -423.014
Enthalpy at 298.15 K (Hartree): -423.013056
Free energy at 298.15 K (Hartree): -423.056656
Heat capacity at 298.15 K (cal/mol K): 30.569
Atomization energy at 0 K (kcal/mol): -1859.3054019461
Atomization energy at 298.15 K (kcal/mol): -1870.992757071
Atomization enthalpy at 298.15 K (kcal/mol): -1881.661665089
Atomization free energy at 298.15 K (kcal/mol): -1731.361964427