Molecule SMILES: N1C2C1C1NC3C2NC13
Rotational constants A, B, C (GHz): 2.87283, 2.19469, 1.77525
Dipole moment mu (Debye): 2.9157
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 830.804
Zero-point vibrational energy (Hartree): 0.153615
Internal energy at 0 K (Hartree): -398.041662
Internal energy at 298.15 K (Hartree): -398.035895
Enthalpy at 298.15 K (Hartree): -398.034951
Free energy at 298.15 K (Hartree): -398.07137
Heat capacity at 298.15 K (cal/mol K): 25.725
Atomization energy at 0 K (kcal/mol): -1698.66058791
Atomization energy at 298.15 K (kcal/mol): -1711.039457953
Atomization enthalpy at 298.15 K (kcal/mol): -1721.115369966
Atomization free energy at 298.15 K (kcal/mol): -1574.064910906