Molecule SMILES: C1CN2C3C4NC3(C1)C24
Rotational constants A, B, C (GHz): 3.28761, 1.94757, 1.47854
Dipole moment mu (Debye): 1.7275
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 915.117
Zero-point vibrational energy (Hartree): 0.16285
Internal energy at 0 K (Hartree): -381.956111
Internal energy at 298.15 K (Hartree): -381.949765
Enthalpy at 298.15 K (Hartree): -381.948821
Free energy at 298.15 K (Hartree): -381.986393
Heat capacity at 298.15 K (cal/mol K): 27.386
Atomization energy at 0 K (kcal/mol): -1793.580736795
Atomization energy at 298.15 K (kcal/mol): -1806.4854593801
Atomization enthalpy at 298.15 K (kcal/mol): -1817.154367398
Atomization free energy at 298.15 K (kcal/mol): -1662.9678759901