Molecule SMILES: CCC12CCC1CC2C
Rotational constants A, B, C (GHz): 1.99864, 1.54349, 1.17101
Dipole moment mu (Debye): 0.1808
Isotropic polarizability alpha (Bohr^3): 91.94
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1248.8656
Zero-point vibrational energy (Hartree): 0.228953
Internal energy at 0 K (Hartree): -352.343634
Internal energy at 298.15 K (Hartree): -352.333954
Enthalpy at 298.15 K (Hartree): -352.33301
Free energy at 298.15 K (Hartree): -352.378054
Heat capacity at 298.15 K (cal/mol K): 37.551
Atomization energy at 0 K (kcal/mol): -2333.2780098621
Atomization energy at 298.15 K (kcal/mol): -2349.4231889231
Atomization enthalpy at 298.15 K (kcal/mol): -2363.650072971
Atomization free energy at 298.15 K (kcal/mol): -2165.7651098211