Molecule SMILES: CNc1nnon1
Rotational constants A, B, C (GHz): 8.25739, 2.07363, 1.67828
Dipole moment mu (Debye): 3.9986
Isotropic polarizability alpha (Bohr^3): 48.88
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 688.0612
Zero-point vibrational energy (Hartree): 0.078692
Internal energy at 0 K (Hartree): -372.694726
Internal energy at 298.15 K (Hartree): -372.688469
Enthalpy at 298.15 K (Hartree): -372.687525
Free energy at 298.15 K (Hartree): -372.725085
Heat capacity at 298.15 K (cal/mol K): 21.33
Atomization energy at 0 K (kcal/mol): -1004.056443103
Atomization energy at 298.15 K (kcal/mol): -1009.905454492
Atomization enthalpy at 298.15 K (kcal/mol): -1015.831649488
Atomization free energy at 298.15 K (kcal/mol): -930.986785107