Molecule SMILES: CNc1cc[nH]c(=O)c1
Rotational constants A, B, C (GHz): 2.98017, 1.26578, 0.89395
Dipole moment mu (Debye): 5.343
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1258.8879
Zero-point vibrational energy (Hartree): 0.138193
Internal energy at 0 K (Hartree): -418.081987
Internal energy at 298.15 K (Hartree): -418.073652
Enthalpy at 298.15 K (Hartree): -418.072708
Free energy at 298.15 K (Hartree): -418.114884
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1736.2358268301
Atomization energy at 298.15 K (kcal/mol): -1746.114701017
Atomization enthalpy at 298.15 K (kcal/mol): -1755.597617025
Atomization free energy at 298.15 K (kcal/mol): -1620.37884016