Molecule SMILES: c1c(c(no1)NC=O)N
Rotational constants A, B, C (GHz): 3.07306, 1.29289, 0.9145
Dipole moment mu (Debye): 7.0482
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1179.8288
Zero-point vibrational energy (Hartree): 0.101558
Internal energy at 0 K (Hartree): -470.006066
Internal energy at 298.15 K (Hartree): -469.997801
Enthalpy at 298.15 K (Hartree): -469.996857
Free energy at 298.15 K (Hartree): -470.040378
Heat capacity at 298.15 K (cal/mol K): 28.913
Atomization energy at 0 K (kcal/mol): -1403.657311848
Atomization energy at 298.15 K (kcal/mol): -1410.913198415
Atomization enthalpy at 298.15 K (kcal/mol): -1418.617126408
Atomization free energy at 298.15 K (kcal/mol): -1308.18056248