Molecule SMILES: C1CC1c2nc(no2)O
Rotational constants A, B, C (GHz): 5.72536, 0.99646, 0.90932
Dipole moment mu (Debye): 3.5612
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1247.7544
Zero-point vibrational energy (Hartree): 0.113785
Internal energy at 0 K (Hartree): -453.942623
Internal energy at 298.15 K (Hartree): -453.935148
Enthalpy at 298.15 K (Hartree): -453.934204
Free energy at 298.15 K (Hartree): -453.975168
Heat capacity at 298.15 K (cal/mol K): 27.904
Atomization energy at 0 K (kcal/mol): -1512.4504297051
Atomization energy at 298.15 K (kcal/mol): -1521.091228635
Atomization enthalpy at 298.15 K (kcal/mol): -1529.388152633
Atomization free energy at 298.15 K (kcal/mol): -1409.487497967