Molecule SMILES: CNc1coc(=NC)[nH]1
Rotational constants A, B, C (GHz): 5.01562, 0.90828, 0.79792
Dipole moment mu (Debye): 4.115
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.1784
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1456.0237
Zero-point vibrational energy (Hartree): 0.147377
Internal energy at 0 K (Hartree): -435.270481
Internal energy at 298.15 K (Hartree): -435.260892
Enthalpy at 298.15 K (Hartree): -435.259948
Free energy at 298.15 K (Hartree): -435.305624
Heat capacity at 298.15 K (cal/mol K): 33.851
Atomization energy at 0 K (kcal/mol): -1705.5707170181
Atomization energy at 298.15 K (kcal/mol): -1715.550620154
Atomization enthalpy at 298.15 K (kcal/mol): -1725.626532167
Atomization free energy at 298.15 K (kcal/mol): -1584.129527757