Molecule SMILES: c1c(c(=O)[nH]nn1)N
Rotational constants A, B, C (GHz): 3.58517, 2.35315, 1.42101
Dipole moment mu (Debye): 3.0296
Isotropic polarizability alpha (Bohr^3): 61.84
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 784.6617
Zero-point vibrational energy (Hartree): 0.086015
Internal energy at 0 K (Hartree): -410.853965
Internal energy at 298.15 K (Hartree): -410.847396
Enthalpy at 298.15 K (Hartree): -410.846451
Free energy at 298.15 K (Hartree): -410.884528
Heat capacity at 298.15 K (cal/mol K): 24.603
Atomization energy at 0 K (kcal/mol): -1200.132297806
Atomization energy at 298.15 K (kcal/mol): -1206.67470664
Atomization enthalpy at 298.15 K (kcal/mol): -1213.192642623
Atomization free energy at 298.15 K (kcal/mol): -1118.063533241