Molecule SMILES: C1=CC(=O)c2c1nn[nH]2
Rotational constants A, B, C (GHz): 3.58687, 1.68662, 1.14719
Dipole moment mu (Debye): 1.3794
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.1079
HOMO-LUMO gap (Hartree): 0.1389
Electronic spatial extent r2 (Bohr^2): 943.1954
Zero-point vibrational energy (Hartree): 0.080594
Internal energy at 0 K (Hartree): -431.667721
Internal energy at 298.15 K (Hartree): -431.661577
Enthalpy at 298.15 K (Hartree): -431.660632
Free energy at 298.15 K (Hartree): -431.698378
Heat capacity at 298.15 K (cal/mol K): 23.489
Atomization energy at 0 K (kcal/mol): -1328.36125192
Atomization energy at 298.15 K (kcal/mol): -1335.1716070971
Atomization enthalpy at 298.15 K (kcal/mol): -1341.688915571
Atomization free energy at 298.15 K (kcal/mol): -1244.217942601