Molecule SMILES: c1c(c(n[nH]1)O)C(=O)N
Rotational constants A, B, C (GHz): 2.92956, 1.53655, 1.0083
Dipole moment mu (Debye): 6.4236
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1076.4449
Zero-point vibrational energy (Hartree): 0.103246
Internal energy at 0 K (Hartree): -470.068909
Internal energy at 298.15 K (Hartree): -470.061189
Enthalpy at 298.15 K (Hartree): -470.060245
Free energy at 298.15 K (Hartree): -470.101214
Heat capacity at 298.15 K (cal/mol K): 29.083
Atomization energy at 0 K (kcal/mol): -1443.091859935
Atomization energy at 298.15 K (kcal/mol): -1450.689738907
Atomization enthalpy at 298.15 K (kcal/mol): -1458.3936669
Atomization free energy at 298.15 K (kcal/mol): -1346.355700004