Molecule SMILES: CNc1[nH]nc(n1)NC
Rotational constants A, B, C (GHz): 6.36407, 0.87027, 0.77705
Dipole moment mu (Debye): 2.7693
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1478.8657
Zero-point vibrational energy (Hartree): 0.149433
Internal energy at 0 K (Hartree): -431.469542
Internal energy at 298.15 K (Hartree): -431.460011
Enthalpy at 298.15 K (Hartree): -431.459067
Free energy at 298.15 K (Hartree): -431.504038
Heat capacity at 298.15 K (cal/mol K): 33.643
Atomization energy at 0 K (kcal/mol): -1669.608176228
Atomization energy at 298.15 K (kcal/mol): -1679.623847377
Atomization enthalpy at 298.15 K (kcal/mol): -1689.69975939
Atomization free energy at 298.15 K (kcal/mol): -1547.400798478