Molecule SMILES: Cc1cccnc1NC
Rotational constants A, B, C (GHz): 2.4682, 1.58615, 0.97838
Dipole moment mu (Debye): 2.1071
Isotropic polarizability alpha (Bohr^3): 88.51
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1214.7823
Zero-point vibrational energy (Hartree): 0.161093
Internal energy at 0 K (Hartree): -382.14208
Internal energy at 298.15 K (Hartree): -382.133326
Enthalpy at 298.15 K (Hartree): -382.132382
Free energy at 298.15 K (Hartree): -382.175279
Heat capacity at 298.15 K (cal/mol K): 32.825
Atomization energy at 0 K (kcal/mol): -1910.277958016
Atomization energy at 298.15 K (kcal/mol): -1921.671638929
Atomization enthalpy at 298.15 K (kcal/mol): -1932.340546947
Atomization free energy at 298.15 K (kcal/mol): -1781.495540964