Molecule SMILES: OC12CCC1C1CC1C2
Rotational constants A, B, C (GHz): 2.61338, 1.73738, 1.37821
Dipole moment mu (Debye): 1.144
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1022.9579
Zero-point vibrational energy (Hartree): 0.18431
Internal energy at 0 K (Hartree): -387.076879
Internal energy at 298.15 K (Hartree): -387.069143
Enthalpy at 298.15 K (Hartree): -387.068199
Free energy at 298.15 K (Hartree): -387.108576
Heat capacity at 298.15 K (cal/mol K): 32.228
Atomization energy at 0 K (kcal/mol): -2029.8962336321
Atomization energy at 298.15 K (kcal/mol): -2043.7064517041
Atomization enthalpy at 298.15 K (kcal/mol): -2055.561351732
Atomization free energy at 298.15 K (kcal/mol): -1887.160526456