Molecule SMILES: c1nc(n(n1)CC=O)N
Rotational constants A, B, C (GHz): 3.1258, 1.43623, 1.09872
Dipole moment mu (Debye): 3.3136
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1063.6888
Zero-point vibrational energy (Hartree): 0.114172
Internal energy at 0 K (Hartree): -450.157267
Internal energy at 298.15 K (Hartree): -450.149339
Enthalpy at 298.15 K (Hartree): -450.148395
Free energy at 298.15 K (Hartree): -450.190216
Heat capacity at 298.15 K (cal/mol K): 28.658
Atomization energy at 0 K (kcal/mol): -1486.266361662
Atomization energy at 298.15 K (kcal/mol): -1494.622271506
Atomization enthalpy at 298.15 K (kcal/mol): -1502.919195504
Atomization free energy at 298.15 K (kcal/mol): -1383.196753394