Molecule SMILES: CC1CC23CCC12CO3
Rotational constants A, B, C (GHz): 2.56238, 1.65024, 1.47827
Dipole moment mu (Debye): 1.8055
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1030.9342
Zero-point vibrational energy (Hartree): 0.182761
Internal energy at 0 K (Hartree): -387.018249
Internal energy at 298.15 K (Hartree): -387.010224
Enthalpy at 298.15 K (Hartree): -387.00928
Free energy at 298.15 K (Hartree): -387.050446
Heat capacity at 298.15 K (cal/mol K): 32.399
Atomization energy at 0 K (kcal/mol): -1993.1053809621
Atomization energy at 298.15 K (kcal/mol): -2006.7342489331
Atomization enthalpy at 298.15 K (kcal/mol): -2018.589148961
Atomization free energy at 298.15 K (kcal/mol): -1850.6834282861