Molecule SMILES: N#CC12CCN3C1CC23
Rotational constants A, B, C (GHz): 3.0888, 1.72444, 1.28219
Dipole moment mu (Debye): 2.9884
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 974.7586
Zero-point vibrational energy (Hartree): 0.138707
Internal energy at 0 K (Hartree): -380.829532
Internal energy at 298.15 K (Hartree): -380.822711
Enthalpy at 298.15 K (Hartree): -380.821767
Free energy at 298.15 K (Hartree): -380.860634
Heat capacity at 298.15 K (cal/mol K): 27.438
Atomization energy at 0 K (kcal/mol): -1714.493894998
Atomization energy at 298.15 K (kcal/mol): -1725.3234453201
Atomization enthalpy at 298.15 K (kcal/mol): -1734.806361328
Atomization free energy at 298.15 K (kcal/mol): -1597.766553345