Molecule SMILES: CCC1CC23CC(C2)N13
Rotational constants A, B, C (GHz): 3.14241, 1.35007, 1.17319
Dipole moment mu (Debye): 1.1923
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1167.7033
Zero-point vibrational energy (Hartree): 0.194418
Internal energy at 0 K (Hartree): -367.077991
Internal energy at 298.15 K (Hartree): -367.069773
Enthalpy at 298.15 K (Hartree): -367.068829
Free energy at 298.15 K (Hartree): -367.110666
Heat capacity at 298.15 K (cal/mol K): 33.25
Atomization energy at 0 K (kcal/mol): -2018.3230851451
Atomization energy at 298.15 K (kcal/mol): -2032.7193966231
Atomization enthalpy at 298.15 K (kcal/mol): -2045.167292656
Atomization free energy at 298.15 K (kcal/mol): -1869.4635176381