Molecule SMILES: c1c(nno1)CN2CC2
Rotational constants A, B, C (GHz): 5.28822, 0.91785, 0.8456
Dipole moment mu (Debye): 3.8746
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1332.6575
Zero-point vibrational energy (Hartree): 0.124437
Internal energy at 0 K (Hartree): -434.005974
Internal energy at 298.15 K (Hartree): -433.998247
Enthalpy at 298.15 K (Hartree): -433.997303
Free energy at 298.15 K (Hartree): -434.039562
Heat capacity at 298.15 K (cal/mol K): 28.001
Atomization energy at 0 K (kcal/mol): -1539.932813869
Atomization energy at 298.15 K (kcal/mol): -1549.304033275
Atomization enthalpy at 298.15 K (kcal/mol): -1558.193953278
Atomization free energy at 298.15 K (kcal/mol): -1430.886809885