Molecule SMILES: CNc1c[nH]c(=O)o1
Rotational constants A, B, C (GHz): 4.8775, 1.49341, 1.18015
Dipole moment mu (Debye): 5.2349
Isotropic polarizability alpha (Bohr^3): 61.12
HOMO energy (Hartree): -0.1884
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 971.4829
Zero-point vibrational energy (Hartree): 0.10785
Internal energy at 0 K (Hartree): -415.901917
Internal energy at 298.15 K (Hartree): -415.894222
Enthalpy at 298.15 K (Hartree): -415.893277
Free energy at 298.15 K (Hartree): -415.934258
Heat capacity at 298.15 K (cal/mol K): 27.424
Atomization energy at 0 K (kcal/mol): -1390.755099299
Atomization energy at 298.15 K (kcal/mol): -1398.368665996
Atomization enthalpy at 298.15 K (kcal/mol): -1406.072593989
Atomization free energy at 298.15 K (kcal/mol): -1296.79127413