Molecule SMILES: CNc1c([nH]c(=O)o1)O
Rotational constants A, B, C (GHz): 2.37669, 1.44141, 0.93045
Dipole moment mu (Debye): 5.2784
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1200.2594
Zero-point vibrational energy (Hartree): 0.112073
Internal energy at 0 K (Hartree): -491.115175
Internal energy at 298.15 K (Hartree): -491.106298
Enthalpy at 298.15 K (Hartree): -491.105353
Free energy at 298.15 K (Hartree): -491.148972
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1484.0525099101
Atomization energy at 298.15 K (kcal/mol): -1491.812913713
Atomization enthalpy at 298.15 K (kcal/mol): -1500.109210202
Atomization free energy at 298.15 K (kcal/mol): -1381.619195768