Molecule SMILES: CN1CC11CCC11CC1
Rotational constants A, B, C (GHz): 2.65115, 1.3742, 1.17121
Dipole moment mu (Debye): 1.1699
Isotropic polarizability alpha (Bohr^3): 87.45
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1191.4004
Zero-point vibrational energy (Hartree): 0.193712
Internal energy at 0 K (Hartree): -367.157482
Internal energy at 298.15 K (Hartree): -367.148546
Enthalpy at 298.15 K (Hartree): -367.147601
Free energy at 298.15 K (Hartree): -367.190945
Heat capacity at 298.15 K (cal/mol K): 34.836
Atomization energy at 0 K (kcal/mol): -2068.204403064
Atomization energy at 298.15 K (kcal/mol): -2082.1501630801
Atomization enthalpy at 298.15 K (kcal/mol): -2094.597431604
Atomization free energy at 298.15 K (kcal/mol): -1919.839312649