Molecule SMILES: Cc1c(c[nH]c1NC)N
Rotational constants A, B, C (GHz): 2.89232, 1.23465, 0.92637
Dipole moment mu (Debye): 1.3956
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.1665
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1304.6499
Zero-point vibrational energy (Hartree): 0.171436
Internal energy at 0 K (Hartree): -399.352458
Internal energy at 298.15 K (Hartree): -399.342286
Enthalpy at 298.15 K (Hartree): -399.341342
Free energy at 298.15 K (Hartree): -399.387555
Heat capacity at 298.15 K (cal/mol K): 37.067
Atomization energy at 0 K (kcal/mol): -1893.34525516
Atomization energy at 298.15 K (kcal/mol): -1904.7370535461
Atomization enthalpy at 298.15 K (kcal/mol): -1915.998957569
Atomization free energy at 298.15 K (kcal/mol): -1758.7602623851