Molecule SMILES: O=CC1CCC1C1CC1
Rotational constants A, B, C (GHz): 2.23863, 1.27402, 0.89925
Dipole moment mu (Debye): 2.8932
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1343.1026
Zero-point vibrational energy (Hartree): 0.182061
Internal energy at 0 K (Hartree): -387.073869
Internal energy at 298.15 K (Hartree): -387.0648
Enthalpy at 298.15 K (Hartree): -387.063856
Free energy at 298.15 K (Hartree): -387.108693
Heat capacity at 298.15 K (cal/mol K): 33.597
Atomization energy at 0 K (kcal/mol): -2028.0074315421
Atomization energy at 298.15 K (kcal/mol): -2040.981180117
Atomization enthalpy at 298.15 K (kcal/mol): -2052.836080145
Atomization free energy at 298.15 K (kcal/mol): -1887.2339450091