Molecule SMILES: C1CC23NC12CC1NC31
Rotational constants A, B, C (GHz): 3.03442, 1.77494, 1.60615
Dipole moment mu (Debye): 2.4633
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 923.4105
Zero-point vibrational energy (Hartree): 0.162992
Internal energy at 0 K (Hartree): -381.999598
Internal energy at 298.15 K (Hartree): -381.992878
Enthalpy at 298.15 K (Hartree): -381.991934
Free energy at 298.15 K (Hartree): -382.030271
Heat capacity at 298.15 K (cal/mol K): 28.52
Atomization energy at 0 K (kcal/mol): -1820.869220678
Atomization energy at 298.15 K (kcal/mol): -1833.5392548971
Atomization enthalpy at 298.15 K (kcal/mol): -1844.208162915
Atomization free energy at 298.15 K (kcal/mol): -1690.5017158921