Molecule SMILES: c1c2c(co1)C(=NC2)N
Rotational constants A, B, C (GHz): 3.35329, 1.59347, 1.08844
Dipole moment mu (Debye): 1.7627
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1033.1258
Zero-point vibrational energy (Hartree): 0.116284
Internal energy at 0 K (Hartree): -416.843486
Internal energy at 298.15 K (Hartree): -416.836699
Enthalpy at 298.15 K (Hartree): -416.835755
Free energy at 298.15 K (Hartree): -416.874437
Heat capacity at 298.15 K (cal/mol K): 27.153
Atomization energy at 0 K (kcal/mol): -1586.916922735
Atomization energy at 298.15 K (kcal/mol): -1595.990075366
Atomization enthalpy at 298.15 K (kcal/mol): -1604.286999364
Atomization free energy at 298.15 K (kcal/mol): -1483.209765323