Molecule SMILES: CCC1CC2CCCC12
Rotational constants A, B, C (GHz): 2.92499, 1.14676, 1.03242
Dipole moment mu (Debye): 0.1319
Isotropic polarizability alpha (Bohr^3): 91.57
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3486
Electronic spatial extent r2 (Bohr^2): 1338.1517
Zero-point vibrational energy (Hartree): 0.231789
Internal energy at 0 K (Hartree): -352.371481
Internal energy at 298.15 K (Hartree): -352.362695
Enthalpy at 298.15 K (Hartree): -352.361751
Free energy at 298.15 K (Hartree): -352.404887
Heat capacity at 298.15 K (cal/mol K): 35.124
Atomization energy at 0 K (kcal/mol): -2350.7522529851
Atomization energy at 298.15 K (kcal/mol): -2367.4584250921
Atomization enthalpy at 298.15 K (kcal/mol): -2381.68530914
Atomization free energy at 298.15 K (kcal/mol): -2182.603058818