Molecule SMILES: c1cnc(c(=O)[nH]1)N
Rotational constants A, B, C (GHz): 3.42423, 2.445, 1.42685
Dipole moment mu (Debye): 1.5523
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 798.7629
Zero-point vibrational energy (Hartree): 0.098594
Internal energy at 0 K (Hartree): -394.853556
Internal energy at 298.15 K (Hartree): -394.84695
Enthalpy at 298.15 K (Hartree): -394.846006
Free energy at 298.15 K (Hartree): -394.884043
Heat capacity at 298.15 K (cal/mol K): 25.439
Atomization energy at 0 K (kcal/mol): -1348.479817969
Atomization energy at 298.15 K (kcal/mol): -1355.888189223
Atomization enthalpy at 298.15 K (kcal/mol): -1362.99974872
Atomization free energy at 298.15 K (kcal/mol): -1259.985988753