Molecule SMILES: C1CN2C3C4NC4C2C13
Rotational constants A, B, C (GHz): 4.27938, 1.57167, 1.50684
Dipole moment mu (Debye): 2.7511
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 935.1146
Zero-point vibrational energy (Hartree): 0.163882
Internal energy at 0 K (Hartree): -381.997009
Internal energy at 298.15 K (Hartree): -381.990976
Enthalpy at 298.15 K (Hartree): -381.990032
Free energy at 298.15 K (Hartree): -382.026973
Heat capacity at 298.15 K (cal/mol K): 26.619
Atomization energy at 0 K (kcal/mol): -1819.244599877
Atomization energy at 298.15 K (kcal/mol): -1832.345732779
Atomization enthalpy at 298.15 K (kcal/mol): -1843.014640797
Atomization free energy at 298.15 K (kcal/mol): -1688.43219121