Molecule SMILES: C(=O)n1c(c(nn1)O)N
Rotational constants A, B, C (GHz): 3.45396, 1.31569, 0.9563
Dipole moment mu (Debye): 5.328
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1114.6643
Zero-point vibrational energy (Hartree): 0.089235
Internal energy at 0 K (Hartree): -486.062064
Internal energy at 298.15 K (Hartree): -486.05391
Enthalpy at 298.15 K (Hartree): -486.052966
Free energy at 298.15 K (Hartree): -486.094897
Heat capacity at 298.15 K (cal/mol K): 29.013
Atomization energy at 0 K (kcal/mol): -1290.192389486
Atomization energy at 298.15 K (kcal/mol): -1296.628749299
Atomization enthalpy at 298.15 K (kcal/mol): -1303.7396812871
Atomization free energy at 298.15 K (kcal/mol): -1200.164928274