Molecule SMILES: C1C2N1CC13CCC21N3
Rotational constants A, B, C (GHz): 3.11588, 1.74696, 1.60673
Dipole moment mu (Debye): 1.6091
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 922.8477
Zero-point vibrational energy (Hartree): 0.162647
Internal energy at 0 K (Hartree): -381.990362
Internal energy at 298.15 K (Hartree): -381.98364
Enthalpy at 298.15 K (Hartree): -381.982696
Free energy at 298.15 K (Hartree): -382.021018
Heat capacity at 298.15 K (cal/mol K): 28.475
Atomization energy at 0 K (kcal/mol): -1815.073547554
Atomization energy at 298.15 K (kcal/mol): -1827.742326755
Atomization enthalpy at 298.15 K (kcal/mol): -1838.411234773
Atomization free energy at 298.15 K (kcal/mol): -1684.6953751151