Molecule SMILES: C1C2C1C13CCC1C2C3
Rotational constants A, B, C (GHz): 3.26833, 1.69243, 1.54663
Dipole moment mu (Debye): 0.1382
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 966.0892
Zero-point vibrational energy (Hartree): 0.186373
Internal energy at 0 K (Hartree): -349.874004
Internal energy at 298.15 K (Hartree): -349.867565
Enthalpy at 298.15 K (Hartree): -349.866621
Free energy at 298.15 K (Hartree): -349.904185
Heat capacity at 298.15 K (cal/mol K): 29.117
Atomization energy at 0 K (kcal/mol): -2039.2661980201
Atomization energy at 298.15 K (kcal/mol): -2053.8909227741
Atomization enthalpy at 298.15 K (kcal/mol): -2065.745822802
Atomization free energy at 298.15 K (kcal/mol): -1895.835210872