Molecule SMILES: c1c(c(=O)onc1N)N
Rotational constants A, B, C (GHz): 3.24, 1.42382, 0.99072
Dipole moment mu (Debye): 5.9129
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1104.4477
Zero-point vibrational energy (Hartree): 0.101753
Internal energy at 0 K (Hartree): -470.024034
Internal energy at 298.15 K (Hartree): -470.016095
Enthalpy at 298.15 K (Hartree): -470.015151
Free energy at 298.15 K (Hartree): -470.056172
Heat capacity at 298.15 K (cal/mol K): 30.453
Atomization energy at 0 K (kcal/mol): -1414.93239356
Atomization energy at 298.15 K (kcal/mol): -1422.392848061
Atomization enthalpy at 298.15 K (kcal/mol): -1430.096776054
Atomization free energy at 298.15 K (kcal/mol): -1318.091439626