Molecule SMILES: CCc1c(nno1)C
Rotational constants A, B, C (GHz): 3.17139, 1.82167, 1.25071
Dipole moment mu (Debye): 4.1537
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 979.7595
Zero-point vibrational energy (Hartree): 0.129428
Internal energy at 0 K (Hartree): -379.920294
Internal energy at 298.15 K (Hartree): -379.912121
Enthalpy at 298.15 K (Hartree): -379.911177
Free energy at 298.15 K (Hartree): -379.953765
Heat capacity at 298.15 K (cal/mol K): 28.555
Atomization energy at 0 K (kcal/mol): -1538.6200650411
Atomization energy at 298.15 K (kcal/mol): -1547.7114154331
Atomization enthalpy at 298.15 K (kcal/mol): -1556.601962945
Atomization free energy at 298.15 K (kcal/mol): -1432.250386942