Molecule SMILES: c1c(c(=O)nc([nH]1)N)N
Rotational constants A, B, C (GHz): 3.32234, 1.41352, 0.99385
Dipole moment mu (Debye): 6.9357
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1116.2213
Zero-point vibrational energy (Hartree): 0.11552
Internal energy at 0 K (Hartree): -450.194511
Internal energy at 298.15 K (Hartree): -450.186557
Enthalpy at 298.15 K (Hartree): -450.185613
Free energy at 298.15 K (Hartree): -450.226553
Heat capacity at 298.15 K (cal/mol K): 31.099
Atomization energy at 0 K (kcal/mol): -1509.637306858
Atomization energy at 298.15 K (kcal/mol): -1517.976901468
Atomization enthalpy at 298.15 K (kcal/mol): -1526.273825466
Atomization free energy at 298.15 K (kcal/mol): -1405.998547927