Molecule SMILES: CNc1c[nH]c(n1)NC
Rotational constants A, B, C (GHz): 5.88158, 0.8545, 0.76475
Dipole moment mu (Debye): 2.8808
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.159
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1518.078
Zero-point vibrational energy (Hartree): 0.160575
Internal energy at 0 K (Hartree): -415.415136
Internal energy at 298.15 K (Hartree): -415.405457
Enthalpy at 298.15 K (Hartree): -415.404513
Free energy at 298.15 K (Hartree): -415.449823
Heat capacity at 298.15 K (cal/mol K): 34.944
Atomization energy at 0 K (kcal/mol): -1784.072092918
Atomization energy at 298.15 K (kcal/mol): -1794.884072988
Atomization enthalpy at 298.15 K (kcal/mol): -1805.552981006
Atomization free energy at 298.15 K (kcal/mol): -1655.60719542