Molecule SMILES: CC1CC23CC12CCO3
Rotational constants A, B, C (GHz): 3.3005, 1.42116, 1.28407
Dipole moment mu (Debye): 1.36
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1090.5516
Zero-point vibrational energy (Hartree): 0.183861
Internal energy at 0 K (Hartree): -387.053257
Internal energy at 298.15 K (Hartree): -387.045339
Enthalpy at 298.15 K (Hartree): -387.044395
Free energy at 298.15 K (Hartree): -387.085159
Heat capacity at 298.15 K (cal/mol K): 32.148
Atomization energy at 0 K (kcal/mol): -2015.073216034
Atomization energy at 298.15 K (kcal/mol): -2028.7692274681
Atomization enthalpy at 298.15 K (kcal/mol): -2040.624127496
Atomization free energy at 298.15 K (kcal/mol): -1872.466148203