Molecule SMILES: c1c(c(on1)C(=O)N)N
Rotational constants A, B, C (GHz): 2.73544, 1.60705, 1.01348
Dipole moment mu (Debye): 0.9326
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1077.3805
Zero-point vibrational energy (Hartree): 0.101893
Internal energy at 0 K (Hartree): -470.03445
Internal energy at 298.15 K (Hartree): -470.026228
Enthalpy at 298.15 K (Hartree): -470.025284
Free energy at 298.15 K (Hartree): -470.067357
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1421.468527304
Atomization energy at 298.15 K (kcal/mol): -1428.751396758
Atomization enthalpy at 298.15 K (kcal/mol): -1436.455324751
Atomization free energy at 298.15 K (kcal/mol): -1325.110127791