Molecule SMILES: C1C2CCC3CCC2C13
Rotational constants A, B, C (GHz): 2.44124, 1.93771, 1.7156
Dipole moment mu (Debye): 0.0414
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3466
Electronic spatial extent r2 (Bohr^2): 968.1984
Zero-point vibrational energy (Hartree): 0.211831
Internal energy at 0 K (Hartree): -351.174331
Internal energy at 298.15 K (Hartree): -351.167613
Enthalpy at 298.15 K (Hartree): -351.166669
Free energy at 298.15 K (Hartree): -351.204905
Heat capacity at 298.15 K (cal/mol K): 29.771
Atomization energy at 0 K (kcal/mol): -2227.381473549
Atomization energy at 298.15 K (kcal/mol): -2243.6082287801
Atomization enthalpy at 298.15 K (kcal/mol): -2256.649120818
Atomization free energy at 298.15 K (kcal/mol): -2070.8261356661