Molecule SMILES: CCC1CCC1C1CC1
Rotational constants A, B, C (GHz): 2.5887, 1.0368, 0.81577
Dipole moment mu (Debye): 0.0813
Isotropic polarizability alpha (Bohr^3): 93.35
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3447
Electronic spatial extent r2 (Bohr^2): 1537.3843
Zero-point vibrational energy (Hartree): 0.229376
Internal energy at 0 K (Hartree): -352.338436
Internal energy at 298.15 K (Hartree): -352.328651
Enthalpy at 298.15 K (Hartree): -352.327706
Free energy at 298.15 K (Hartree): -352.373434
Heat capacity at 298.15 K (cal/mol K): 37.329
Atomization energy at 0 K (kcal/mol): -2330.01621808
Atomization energy at 298.15 K (kcal/mol): -2346.0955086961
Atomization enthalpy at 298.15 K (kcal/mol): -2360.321765235
Atomization free energy at 298.15 K (kcal/mol): -2162.866018241