Molecule SMILES: c1c([nH]nc1N)C(=O)N
Rotational constants A, B, C (GHz): 4.5545, 1.0388, 0.84725
Dipole moment mu (Debye): 3.6332
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1277.2097
Zero-point vibrational energy (Hartree): 0.114979
Internal energy at 0 K (Hartree): -450.184978
Internal energy at 298.15 K (Hartree): -450.176554
Enthalpy at 298.15 K (Hartree): -450.175609
Free energy at 298.15 K (Hartree): -450.218152
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1503.655263561
Atomization energy at 298.15 K (kcal/mol): -1511.6999289411
Atomization enthalpy at 298.15 K (kcal/mol): -1519.99622543
Atomization free energy at 298.15 K (kcal/mol): -1400.726844818