Molecule SMILES: CCC1CC2CCC12
Rotational constants A, B, C (GHz): 4.25903, 1.35204, 1.21987
Dipole moment mu (Debye): 0.1428
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3401
Electronic spatial extent r2 (Bohr^2): 1110.1842
Zero-point vibrational energy (Hartree): 0.201458
Internal energy at 0 K (Hartree): -313.049409
Internal energy at 298.15 K (Hartree): -313.041278
Enthalpy at 298.15 K (Hartree): -313.040334
Free energy at 298.15 K (Hartree): -313.082147
Heat capacity at 298.15 K (cal/mol K): 31.418
Atomization energy at 0 K (kcal/mol): -2052.8398451991
Atomization energy at 298.15 K (kcal/mol): -2067.29074996
Atomization enthalpy at 298.15 K (kcal/mol): -2079.739273502
Atomization free energy at 298.15 K (kcal/mol): -1906.7695551971