Molecule SMILES: CC1CC2CCC2C1
Rotational constants A, B, C (GHz): 4.21354, 1.51271, 1.30146
Dipole moment mu (Debye): 0.2099
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3546
Electronic spatial extent r2 (Bohr^2): 1043.9283
Zero-point vibrational energy (Hartree): 0.202711
Internal energy at 0 K (Hartree): -313.081185
Internal energy at 298.15 K (Hartree): -313.073492
Enthalpy at 298.15 K (Hartree): -313.072547
Free energy at 298.15 K (Hartree): -313.113279
Heat capacity at 298.15 K (cal/mol K): 30.534
Atomization energy at 0 K (kcal/mol): -2072.779571183
Atomization energy at 298.15 K (kcal/mol): -2087.505324886
Atomization enthalpy at 298.15 K (kcal/mol): -2099.953220919
Atomization free energy at 298.15 K (kcal/mol): -1926.305165385