Molecule SMILES: CC1CCC2C3CC2C13
Rotational constants A, B, C (GHz): 2.78855, 1.62823, 1.31725
Dipole moment mu (Debye): 0.2093
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3615
Electronic spatial extent r2 (Bohr^2): 1086.1129
Zero-point vibrational energy (Hartree): 0.209511
Internal energy at 0 K (Hartree): -351.129199
Internal energy at 298.15 K (Hartree): -351.121696
Enthalpy at 298.15 K (Hartree): -351.120752
Free energy at 298.15 K (Hartree): -351.160681
Heat capacity at 298.15 K (cal/mol K): 31.643
Atomization energy at 0 K (kcal/mol): -2199.0607373611
Atomization energy at 298.15 K (kcal/mol): -2214.7948980271
Atomization enthalpy at 298.15 K (kcal/mol): -2227.835790065
Atomization free energy at 298.15 K (kcal/mol): -2043.0751776501