Molecule SMILES: Cc1nc(cn1C)NC
Rotational constants A, B, C (GHz): 3.45825, 1.09277, 0.84704
Dipole moment mu (Debye): 2.7253
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.1707
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1403.4001
Zero-point vibrational energy (Hartree): 0.171117
Internal energy at 0 K (Hartree): -399.370681
Internal energy at 298.15 K (Hartree): -399.360669
Enthalpy at 298.15 K (Hartree): -399.359725
Free energy at 298.15 K (Hartree): -399.406286
Heat capacity at 298.15 K (cal/mol K): 35.454
Atomization energy at 0 K (kcal/mol): -1904.780351667
Atomization energy at 298.15 K (kcal/mol): -1916.272551493
Atomization enthalpy at 298.15 K (kcal/mol): -1927.534455516
Atomization free energy at 298.15 K (kcal/mol): -1770.514133464