Molecule SMILES: C(=O)n1c(c(nn1)N)O
Rotational constants A, B, C (GHz): 3.5533, 1.30501, 0.95933
Dipole moment mu (Debye): 5.5866
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1119.3767
Zero-point vibrational energy (Hartree): 0.089461
Internal energy at 0 K (Hartree): -486.061516
Internal energy at 298.15 K (Hartree): -486.053509
Enthalpy at 298.15 K (Hartree): -486.052565
Free energy at 298.15 K (Hartree): -486.094227
Heat capacity at 298.15 K (cal/mol K): 28.619
Atomization energy at 0 K (kcal/mol): -1289.848514554
Atomization energy at 298.15 K (kcal/mol): -1296.3771181901
Atomization enthalpy at 298.15 K (kcal/mol): -1303.4880501781
Atomization free energy at 298.15 K (kcal/mol): -1199.744497244