Molecule SMILES: C1C2CCCCCCC12
Rotational constants A, B, C (GHz): 2.03193, 1.66261, 1.16636
Dipole moment mu (Debye): 0.1576
Isotropic polarizability alpha (Bohr^3): 90.94
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1206.8837
Zero-point vibrational energy (Hartree): 0.233143
Internal energy at 0 K (Hartree): -352.348449
Internal energy at 298.15 K (Hartree): -352.339899
Enthalpy at 298.15 K (Hartree): -352.338955
Free energy at 298.15 K (Hartree): -352.381077
Heat capacity at 298.15 K (cal/mol K): 35.031
Atomization energy at 0 K (kcal/mol): -2336.2994656971
Atomization energy at 298.15 K (kcal/mol): -2353.1537299281
Atomization enthalpy at 298.15 K (kcal/mol): -2367.380613976
Atomization free energy at 298.15 K (kcal/mol): -2167.6620695281