Molecule SMILES: C1C2CCC11CCCC21
Rotational constants A, B, C (GHz): 3.17637, 1.59139, 1.35964
Dipole moment mu (Debye): 0.1665
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3525
Electronic spatial extent r2 (Bohr^2): 1057.3753
Zero-point vibrational energy (Hartree): 0.210709
Internal energy at 0 K (Hartree): -351.158287
Internal energy at 298.15 K (Hartree): -351.151149
Enthalpy at 298.15 K (Hartree): -351.150205
Free energy at 298.15 K (Hartree): -351.189415
Heat capacity at 298.15 K (cal/mol K): 30.773
Atomization energy at 0 K (kcal/mol): -2217.313719153
Atomization energy at 298.15 K (kcal/mol): -2233.2769206041
Atomization enthalpy at 298.15 K (kcal/mol): -2246.317812642
Atomization free energy at 298.15 K (kcal/mol): -2061.1060212561