Molecule SMILES: c1c(nc(c(=O)o1)O)N
Rotational constants A, B, C (GHz): 3.11812, 1.48535, 1.00722
Dipole moment mu (Debye): 4.9999
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1459
Electronic spatial extent r2 (Bohr^2): 1073.393
Zero-point vibrational energy (Hartree): 0.090005
Internal energy at 0 K (Hartree): -489.931164
Internal energy at 298.15 K (Hartree): -489.923636
Enthalpy at 298.15 K (Hartree): -489.922692
Free energy at 298.15 K (Hartree): -489.963142
Heat capacity at 298.15 K (cal/mol K): 28.63
Atomization energy at 0 K (kcal/mol): -1368.9265712251
Atomization energy at 298.15 K (kcal/mol): -1375.756379181
Atomization enthalpy at 298.15 K (kcal/mol): -1382.867311169
Atomization free energy at 298.15 K (kcal/mol): -1278.722779984