Molecule SMILES: CNc1ncc(o1)N
Rotational constants A, B, C (GHz): 6.64433, 1.31105, 1.11177
Dipole moment mu (Debye): 2.9078
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1042.6856
Zero-point vibrational energy (Hartree): 0.120176
Internal energy at 0 K (Hartree): -396.0068
Internal energy at 298.15 K (Hartree): -395.99885
Enthalpy at 298.15 K (Hartree): -395.997906
Free energy at 298.15 K (Hartree): -396.039136
Heat capacity at 298.15 K (cal/mol K): 28.443
Atomization energy at 0 K (kcal/mol): -1444.299187251
Atomization energy at 298.15 K (kcal/mol): -1452.641291897
Atomization enthalpy at 298.15 K (kcal/mol): -1460.938843404
Atomization free energy at 298.15 K (kcal/mol): -1343.594660404