Molecule SMILES: c1c(c([nH]c1N)C=O)N
Rotational constants A, B, C (GHz): 2.29545, 1.46226, 0.89489
Dipole moment mu (Debye): 5.1177
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1231.0105
Zero-point vibrational energy (Hartree): 0.125733
Internal energy at 0 K (Hartree): -434.120606
Internal energy at 298.15 K (Hartree): -434.111876
Enthalpy at 298.15 K (Hartree): -434.110932
Free energy at 298.15 K (Hartree): -434.153602
Heat capacity at 298.15 K (cal/mol K): 33.041
Atomization energy at 0 K (kcal/mol): -1611.865425557
Atomization energy at 298.15 K (kcal/mol): -1620.607253436
Atomization enthalpy at 298.15 K (kcal/mol): -1629.497173439
Atomization free energy at 298.15 K (kcal/mol): -1502.447936245