Molecule SMILES: CCC12CC1C1CCC21
Rotational constants A, B, C (GHz): 3.1241, 1.27432, 1.11435
Dipole moment mu (Debye): 0.2854
Isotropic polarizability alpha (Bohr^3): 88.82
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1227.738
Zero-point vibrational energy (Hartree): 0.206767
Internal energy at 0 K (Hartree): -351.110307
Internal energy at 298.15 K (Hartree): -351.101839
Enthalpy at 298.15 K (Hartree): -351.100895
Free energy at 298.15 K (Hartree): -351.143204
Heat capacity at 298.15 K (cal/mol K): 34.09
Atomization energy at 0 K (kcal/mol): -2187.205837333
Atomization energy at 298.15 K (kcal/mol): -2202.3344518141
Atomization enthalpy at 298.15 K (kcal/mol): -2215.375343852
Atomization free energy at 298.15 K (kcal/mol): -2032.1082028571