Molecule SMILES: c1cc([nH]c1C(=O)N)N
Rotational constants A, B, C (GHz): 4.02166, 1.07372, 0.85656
Dipole moment mu (Debye): 5.588
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1283.8268
Zero-point vibrational energy (Hartree): 0.126663
Internal energy at 0 K (Hartree): -434.136447
Internal energy at 298.15 K (Hartree): -434.128032
Enthalpy at 298.15 K (Hartree): -434.127087
Free energy at 298.15 K (Hartree): -434.169394
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -1621.805795626
Atomization energy at 298.15 K (kcal/mol): -1630.74528884
Atomization enthalpy at 298.15 K (kcal/mol): -1639.634581334
Atomization free energy at 298.15 K (kcal/mol): -1512.357558373