Molecule SMILES: c1nc(no1)NC2CC2
Rotational constants A, B, C (GHz): 5.51734, 0.96326, 0.85472
Dipole moment mu (Debye): 1.6966
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1311.8284
Zero-point vibrational energy (Hartree): 0.125957
Internal energy at 0 K (Hartree): -434.048382
Internal energy at 298.15 K (Hartree): -434.040735
Enthalpy at 298.15 K (Hartree): -434.039791
Free energy at 298.15 K (Hartree): -434.081478
Heat capacity at 298.15 K (cal/mol K): 28.238
Atomization energy at 0 K (kcal/mol): -1566.544215541
Atomization energy at 298.15 K (kcal/mol): -1575.965635667
Atomization enthalpy at 298.15 K (kcal/mol): -1584.85555567
Atomization free energy at 298.15 K (kcal/mol): -1457.189477129