Molecule SMILES: c1nc(on1)NC2CC2
Rotational constants A, B, C (GHz): 5.37721, 1.01046, 0.88694
Dipole moment mu (Debye): 3.3538
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1273.6761
Zero-point vibrational energy (Hartree): 0.126008
Internal energy at 0 K (Hartree): -434.052796
Internal energy at 298.15 K (Hartree): -434.045119
Enthalpy at 298.15 K (Hartree): -434.044175
Free energy at 298.15 K (Hartree): -434.085971
Heat capacity at 298.15 K (cal/mol K): 28.223
Atomization energy at 0 K (kcal/mol): -1569.314040267
Atomization energy at 298.15 K (kcal/mol): -1578.716635123
Atomization enthalpy at 298.15 K (kcal/mol): -1587.606555126
Atomization free energy at 298.15 K (kcal/mol): -1460.008875066