Molecule SMILES: c1nc(on1)CN2CC2
Rotational constants A, B, C (GHz): 5.07421, 0.97289, 0.90725
Dipole moment mu (Debye): 2.6905
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1278.6201
Zero-point vibrational energy (Hartree): 0.125516
Internal energy at 0 K (Hartree): -434.029348
Internal energy at 298.15 K (Hartree): -434.021689
Enthalpy at 298.15 K (Hartree): -434.020745
Free energy at 298.15 K (Hartree): -434.063356
Heat capacity at 298.15 K (cal/mol K): 27.325
Atomization energy at 0 K (kcal/mol): -1554.6002092351
Atomization energy at 298.15 K (kcal/mol): -1564.014099253
Atomization enthalpy at 298.15 K (kcal/mol): -1572.904019256
Atomization free energy at 298.15 K (kcal/mol): -1445.817759031