Molecule SMILES: CN1CC23CCN2CC13
Rotational constants A, B, C (GHz): 3.75429, 1.34885, 1.15344
Dipole moment mu (Debye): 2.0407
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1141.4368
Zero-point vibrational energy (Hartree): 0.183464
Internal energy at 0 K (Hartree): -383.189959
Internal energy at 298.15 K (Hartree): -383.181947
Enthalpy at 298.15 K (Hartree): -383.181003
Free energy at 298.15 K (Hartree): -383.222331
Heat capacity at 298.15 K (cal/mol K): 31.69
Atomization energy at 0 K (kcal/mol): -1939.979841513
Atomization energy at 298.15 K (kcal/mol): -1953.616239592
Atomization enthalpy at 298.15 K (kcal/mol): -1965.47113962
Atomization free energy at 298.15 K (kcal/mol): -1797.307512746