Molecule SMILES: Cc1c(c[nH]c1N)NC
Rotational constants A, B, C (GHz): 3.09101, 1.1871, 0.87259
Dipole moment mu (Debye): 0.8564
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.166
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1347.4066
Zero-point vibrational energy (Hartree): 0.171293
Internal energy at 0 K (Hartree): -399.354722
Internal energy at 298.15 K (Hartree): -399.344495
Enthalpy at 298.15 K (Hartree): -399.343551
Free energy at 298.15 K (Hartree): -399.389855
Heat capacity at 298.15 K (cal/mol K): 37.11
Atomization energy at 0 K (kcal/mol): -1894.765935536
Atomization energy at 298.15 K (kcal/mol): -1906.123220927
Atomization enthalpy at 298.15 K (kcal/mol): -1917.38512495
Atomization free energy at 298.15 K (kcal/mol): -1760.203533085