Molecule SMILES: C(=O)c1[nH]c(c(n1)O)N
Rotational constants A, B, C (GHz): 3.57211, 1.1289, 0.86014
Dipole moment mu (Debye): 5.4993
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1533
Electronic spatial extent r2 (Bohr^2): 1241.22
Zero-point vibrational energy (Hartree): 0.101559
Internal energy at 0 K (Hartree): -470.048406
Internal energy at 298.15 K (Hartree): -470.040078
Enthalpy at 298.15 K (Hartree): -470.039134
Free energy at 298.15 K (Hartree): -470.081361
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1430.226042908
Atomization energy at 298.15 K (kcal/mol): -1437.442396408
Atomization enthalpy at 298.15 K (kcal/mol): -1445.146324401
Atomization free energy at 298.15 K (kcal/mol): -1333.897763827