Molecule SMILES: C(=O)c1nc(on1)N
Rotational constants A, B, C (GHz): 7.64623, 1.33338, 1.13596
Dipole moment mu (Debye): 5.696
Isotropic polarizability alpha (Bohr^3): 54.75
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0745
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 942.9171
Zero-point vibrational energy (Hartree): 0.072412
Internal energy at 0 K (Hartree): -430.727417
Internal energy at 298.15 K (Hartree): -430.720599
Enthalpy at 298.15 K (Hartree): -430.719655
Free energy at 298.15 K (Hartree): -430.758587
Heat capacity at 298.15 K (cal/mol K): 24.105
Atomization energy at 0 K (kcal/mol): -1132.993227369
Atomization energy at 298.15 K (kcal/mol): -1138.490833718
Atomization enthalpy at 298.15 K (kcal/mol): -1144.416401205
Atomization free energy at 298.15 K (kcal/mol): -1058.0429249