Molecule SMILES: C1C2N1CC1N3CC21C3
Rotational constants A, B, C (GHz): 3.63638, 1.64603, 1.48718
Dipole moment mu (Debye): 1.5692
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 938.7312
Zero-point vibrational energy (Hartree): 0.163137
Internal energy at 0 K (Hartree): -381.936386
Internal energy at 298.15 K (Hartree): -381.930103
Enthalpy at 298.15 K (Hartree): -381.929159
Free energy at 298.15 K (Hartree): -381.966604
Heat capacity at 298.15 K (cal/mol K): 27.408
Atomization energy at 0 K (kcal/mol): -1781.20312177
Atomization energy at 298.15 K (kcal/mol): -1794.147377422
Atomization enthalpy at 298.15 K (kcal/mol): -1804.81628544
Atomization free energy at 298.15 K (kcal/mol): -1650.550100389