Molecule SMILES: CCN1C2C3CC2(C)C13
Rotational constants A, B, C (GHz): 3.1025, 1.29075, 1.07905
Dipole moment mu (Debye): 1.1794
Isotropic polarizability alpha (Bohr^3): 87.81
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1233.9298
Zero-point vibrational energy (Hartree): 0.193234
Internal energy at 0 K (Hartree): -367.11996
Internal energy at 298.15 K (Hartree): -367.111124
Enthalpy at 298.15 K (Hartree): -367.11018
Free energy at 298.15 K (Hartree): -367.153459
Heat capacity at 298.15 K (cal/mol K): 34.359
Atomization energy at 0 K (kcal/mol): -2044.659010366
Atomization energy at 298.15 K (kcal/mol): -2058.6675212821
Atomization enthalpy at 298.15 K (kcal/mol): -2071.115417315
Atomization free energy at 298.15 K (kcal/mol): -1896.316510275