Molecule SMILES: CCC1CC2CC12CC
Rotational constants A, B, C (GHz): 2.11615, 1.27139, 0.93477
Dipole moment mu (Debye): 0.2994
Isotropic polarizability alpha (Bohr^3): 92.87
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1419.7346
Zero-point vibrational energy (Hartree): 0.228548
Internal energy at 0 K (Hartree): -352.341776
Internal energy at 298.15 K (Hartree): -352.331721
Enthalpy at 298.15 K (Hartree): -352.330777
Free energy at 298.15 K (Hartree): -352.376785
Heat capacity at 298.15 K (cal/mol K): 38.282
Atomization energy at 0 K (kcal/mol): -2332.11209814
Atomization energy at 298.15 K (kcal/mol): -2348.0219613261
Atomization enthalpy at 298.15 K (kcal/mol): -2362.248845374
Atomization free energy at 298.15 K (kcal/mol): -2164.9688009