Molecule SMILES: c1(nnon1)N
Rotational constants A, B, C (GHz): 10.00708, 3.92257, 2.82346
Dipole moment mu (Debye): 3.6429
Isotropic polarizability alpha (Bohr^3): 37.11
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 416.0147
Zero-point vibrational energy (Hartree): 0.050629
Internal energy at 0 K (Hartree): -333.411326
Internal energy at 298.15 K (Hartree): -333.406666
Enthalpy at 298.15 K (Hartree): -333.405722
Free energy at 298.15 K (Hartree): -333.439115
Heat capacity at 298.15 K (cal/mol K): 16.477
Atomization energy at 0 K (kcal/mol): -730.411063365
Atomization energy at 298.15 K (kcal/mol): -734.595920886
Atomization enthalpy at 298.15 K (kcal/mol): -738.743755376
Atomization free energy at 298.15 K (kcal/mol): -678.226787416