Molecule SMILES: c1c(nc(c(=O)o1)N)O
Rotational constants A, B, C (GHz): 3.19804, 1.48015, 1.01184
Dipole moment mu (Debye): 3.2139
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.15
Electronic spatial extent r2 (Bohr^2): 1062.8049
Zero-point vibrational energy (Hartree): 0.089585
Internal energy at 0 K (Hartree): -489.942352
Internal energy at 298.15 K (Hartree): -489.934512
Enthalpy at 298.15 K (Hartree): -489.933567
Free energy at 298.15 K (Hartree): -489.974716
Heat capacity at 298.15 K (cal/mol K): 29.288
Atomization energy at 0 K (kcal/mol): -1375.9471419171
Atomization energy at 298.15 K (kcal/mol): -1382.581167065
Atomization enthalpy at 298.15 K (kcal/mol): -1389.691471544
Atomization free energy at 298.15 K (kcal/mol): -1285.98556915