Molecule SMILES: C1CC23CCC2CC13
Rotational constants A, B, C (GHz): 3.63495, 2.16044, 1.66156
Dipole moment mu (Debye): 0.0816
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 856.8769
Zero-point vibrational energy (Hartree): 0.179292
Internal energy at 0 K (Hartree): -311.829439
Internal energy at 298.15 K (Hartree): -311.822658
Enthalpy at 298.15 K (Hartree): -311.821713
Free energy at 298.15 K (Hartree): -311.86021
Heat capacity at 298.15 K (cal/mol K): 27.768
Atomization energy at 0 K (kcal/mol): -1915.149310383
Atomization energy at 298.15 K (kcal/mol): -1928.670246806
Atomization enthalpy at 298.15 K (kcal/mol): -1939.932150829
Atomization free energy at 298.15 K (kcal/mol): -1781.21567195