Molecule SMILES: C1C2C1N1CC3(CN3)C21
Rotational constants A, B, C (GHz): 3.53561, 1.50066, 1.3601
Dipole moment mu (Debye): 1.0062
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1005.5233
Zero-point vibrational energy (Hartree): 0.161318
Internal energy at 0 K (Hartree): -381.961521
Internal energy at 298.15 K (Hartree): -381.954497
Enthalpy at 298.15 K (Hartree): -381.953553
Free energy at 298.15 K (Hartree): -381.992703
Heat capacity at 298.15 K (cal/mol K): 29.099
Atomization energy at 0 K (kcal/mol): -1796.975560485
Atomization energy at 298.15 K (kcal/mol): -1809.4548319681
Atomization enthalpy at 298.15 K (kcal/mol): -1820.123739986
Atomization free energy at 298.15 K (kcal/mol): -1666.92745778