Molecule SMILES: c1cn[nH]c1N
Rotational constants A, B, C (GHz): 9.26884, 3.6096, 2.61073
Dipole moment mu (Debye): 3.385
Isotropic polarizability alpha (Bohr^3): 47.71
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 473.2325
Zero-point vibrational energy (Hartree): 0.087866
Internal energy at 0 K (Hartree): -281.48553
Internal energy at 298.15 K (Hartree): -281.480242
Enthalpy at 298.15 K (Hartree): -281.479298
Free energy at 298.15 K (Hartree): -281.513921
Heat capacity at 298.15 K (cal/mol K): 19.271
Atomization energy at 0 K (kcal/mol): -1061.912145394
Atomization energy at 298.15 K (kcal/mol): -1068.369840513
Atomization enthalpy at 298.15 K (kcal/mol): -1074.296663018
Atomization free energy at 298.15 K (kcal/mol): -990.613317796