Molecule SMILES: c1nc(no1)N2CC2
Rotational constants A, B, C (GHz): 6.32925, 1.58971, 1.34143
Dipole moment mu (Debye): 1.7532
Isotropic polarizability alpha (Bohr^3): 59.97
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 865.2679
Zero-point vibrational energy (Hartree): 0.097326
Internal energy at 0 K (Hartree): -394.745974
Internal energy at 298.15 K (Hartree): -394.739716
Enthalpy at 298.15 K (Hartree): -394.738772
Free energy at 298.15 K (Hartree): -394.77695
Heat capacity at 298.15 K (cal/mol K): 22.581
Atomization energy at 0 K (kcal/mol): -1280.971144731
Atomization energy at 298.15 K (kcal/mol): -1288.597889117
Atomization enthalpy at 298.15 K (kcal/mol): -1295.709448614
Atomization free energy at 298.15 K (kcal/mol): -1192.784167416