Molecule SMILES: O=COC12C3CC1CC23
Rotational constants A, B, C (GHz): 4.1108, 1.10255, 1.04127
Dipole moment mu (Debye): 3.6284
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1175.4872
Zero-point vibrational energy (Hartree): 0.136151
Internal energy at 0 K (Hartree): -421.787989
Internal energy at 298.15 K (Hartree): -421.78051
Enthalpy at 298.15 K (Hartree): -421.779566
Free energy at 298.15 K (Hartree): -421.820641
Heat capacity at 298.15 K (cal/mol K): 28.384
Atomization energy at 0 K (kcal/mol): -1712.624545687
Atomization energy at 298.15 K (kcal/mol): -1723.041195087
Atomization enthalpy at 298.15 K (kcal/mol): -1732.524111095
Atomization free energy at 298.15 K (kcal/mol): -1596.9740094781