Molecule SMILES: c1nc(on1)C(=O)N
Rotational constants A, B, C (GHz): 5.38916, 1.68924, 1.28611
Dipole moment mu (Debye): 4.1427
Isotropic polarizability alpha (Bohr^3): 53.25
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 845.4789
Zero-point vibrational energy (Hartree): 0.07341
Internal energy at 0 K (Hartree): -430.746293
Internal energy at 298.15 K (Hartree): -430.739665
Enthalpy at 298.15 K (Hartree): -430.73872
Free energy at 298.15 K (Hartree): -430.777603
Heat capacity at 298.15 K (cal/mol K): 23.26
Atomization energy at 0 K (kcal/mol): -1144.838087253
Atomization energy at 298.15 K (kcal/mol): -1150.454920312
Atomization enthalpy at 298.15 K (kcal/mol): -1156.37986029
Atomization free energy at 298.15 K (kcal/mol): -1069.975636044