Molecule SMILES: N1CC11C2CC2C11NC1
Rotational constants A, B, C (GHz): 2.19577, 1.98621, 1.31376
Dipole moment mu (Debye): 3.074
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1025.8179
Zero-point vibrational energy (Hartree): 0.160596
Internal energy at 0 K (Hartree): -381.976656
Internal energy at 298.15 K (Hartree): -381.969021
Enthalpy at 298.15 K (Hartree): -381.968077
Free energy at 298.15 K (Hartree): -382.008568
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1806.4729092
Atomization energy at 298.15 K (kcal/mol): -1818.5687726841
Atomization enthalpy at 298.15 K (kcal/mol): -1829.237680702
Atomization free energy at 298.15 K (kcal/mol): -1676.8828880651