Molecule SMILES: C(=O)Oc1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.42819, 1.1519, 0.87787
Dipole moment mu (Debye): 5.7868
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1207.9743
Zero-point vibrational energy (Hartree): 0.089781
Internal energy at 0 K (Hartree): -486.06914
Internal energy at 298.15 K (Hartree): -486.061058
Enthalpy at 298.15 K (Hartree): -486.060114
Free energy at 298.15 K (Hartree): -486.102614
Heat capacity at 298.15 K (cal/mol K): 28.232
Atomization energy at 0 K (kcal/mol): -1294.6326431701
Atomization energy at 298.15 K (kcal/mol): -1301.114183631
Atomization enthalpy at 298.15 K (kcal/mol): -1308.225115619
Atomization free energy at 298.15 K (kcal/mol): -1205.007415227