Molecule SMILES: c1c(c(on1)N)C(=O)N
Rotational constants A, B, C (GHz): 2.89706, 1.51684, 0.99662
Dipole moment mu (Debye): 1.8242
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1088.4446
Zero-point vibrational energy (Hartree): 0.101883
Internal energy at 0 K (Hartree): -470.046356
Internal energy at 298.15 K (Hartree): -470.03827
Enthalpy at 298.15 K (Hartree): -470.037326
Free energy at 298.15 K (Hartree): -470.07893
Heat capacity at 298.15 K (cal/mol K): 30.21
Atomization energy at 0 K (kcal/mol): -1428.939649458
Atomization energy at 298.15 K (kcal/mol): -1436.3078601361
Atomization enthalpy at 298.15 K (kcal/mol): -1444.011788129
Atomization free energy at 298.15 K (kcal/mol): -1332.372289448